Category: 5334-39-4

Supramolecular structure of 1H-pyrazoles in the solid state: a crystallographic and ab initio study was written by Foces-Foces, Concepcion;Alkorta, Ibon;Elguero, Jose. And the article was included in Acta Crystallographica, Section B: Structural Science in 2000.SDS of cas: 5334-39-4 This article mentions the following:

The secondary structure of 1H-unsubstituted pyrazole derivatives bearing only one hydrogen-donor group and one or more acceptor groups has been analyzed in terms of some descriptors representing the substituents at C3 and C5. The substituent at C4 appears to affect mainly the tertiary or quaternary structure of these compounds The proposed semi-quant. model, which explains most hydrogen-bonded motifs as a combination of the effects of substituents at C3 and C5, has also been examined as a function of the steric and polarizability effects of these substituents represented by molar refractivity. The model also applies to other five-membered rings (1,2,4-triazoles, 1,2,4-diazaphospholes and 1,2,4-diazaarsoles). Furthermore, ab initio calculations at RHF/6-31G* have been performed to discover the relative stability of three of the four hydrogen-bond patterns displayed by several sym. pyrazoles (dimers, trimers, tetramers). The fourth motif, catemers, has only been discussed geometrically. In the experiment, the researchers used many compounds, for example, 3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4SDS of cas: 5334-39-4).

3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4) belongs to pyrazole derivatives. The 1H-pyrazole provides an excellent means by which to provide the requisite hydrogen bond acceptor閳ユ徆onor motifs, whether as a monocyclic ring or as a fused indazole ring. Protonation of pyrazole in strong acid leads to pyrazolium cations, which undergo electrophilic substitution preferentially at C3 rather than C4. The pyrazole anion is not reactive toward nucleophiles but is mostly reactive to electrophiles.SDS of cas: 5334-39-4

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Nitropyrazoles. 3. Synthesis of C-(diformylmethyl)nitropyrazoles was written by Dalinger, I. L.;Shkineva, T. K.;Shevelev, S. A.;Krat, V.;Arnold, Z.. And the article was included in Izvestiya Akademii Nauk, Seriya Khimicheskaya in 1993.Category: pyrazoles-derivatives This article mentions the following:

A double Vilsmeier formylation of a C-Me group in pyrazole derivatives occurs when a nitro group is adjacent to the Me group. Thus, dimethylnitropyrazole I was treated with DMF and POCl₃ to give diperchlorate II, which was hydrolyzed to bis(diformylmethyl) derivative III. In the experiment, the researchers used many compounds, for example, 3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4Category: pyrazoles-derivatives).

3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4) belongs to pyrazole derivatives. Pyrazoles, a five-membered heterocycle containing two adjacent nitrogen atoms, are the core structures found in a number of molecules that possess a wide range of pharmaceutical and agricultural activities. The presence of both electronegative nitrogen atoms in the pyrazole ring reduces the electron density of the C3- and C5-positions leaving electron density of C4-position unaltered. Thus the C4-position is vulnerable to electrophilic attack. The C3 electrophilic-position may undergo deprotonation in the presence of a strong base leading to ring opening.Category: pyrazoles-derivatives

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Design, synthesis and herbicidal activities of novel 4-(1H-pyrazol-1-yl)-6-(alkynyloxy)-pyrimidine derivatives as potential pigment biosynthesis inhibitors was written by Ma, Hong-Ju;Zhang, Jian-Hua;Xia, Xiang-Dong;Xu, Meng-Han;Ning, Jun;Li, Jian-Hong. And the article was included in Pest Management Science in 2014.COA of Formula: C4H5N3O2 This article mentions the following:

BACKGROUND With the objective of finding novel valuable herbicidal candidates, a series of novel 4-(1H-pyrazol-1-yl)-6-(alkynyloxy)-pyrimidine derivatives were synthesized and their herbicide activities were evaluated in vivo. RESULTS The results showed that many target compounds expressed bleaching activities. Among these, compound 5 h showed the best bleaching activity to gramineous weeds, being able to produce the highest inhibition of chlorophyll level in seedlings of Pennisetum alopecuroides L. (IC₅₀ = 3.48 mg L-1). Moreover, compound 5 h expressed good selective toxicity between gramineous P. alopecuroides L. and broadleaf plant Brassica campestris L. CONCLUSIONS The present work demonstrates that pyrimidine derivatives containing pyrazole can be used as potential lead compounds for developing novel pigment biosynthesis inhibitors. 婕?2013 Society of Chem. Industry. In the experiment, the researchers used many compounds, for example, 3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4COA of Formula: C4H5N3O2).

3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4) belongs to pyrazole derivatives. Pyrazole is a weak base, with pKb 11.5 (pKa of the conjugated acid 2.49 at 25 鎺矯).Pyrazole used as a ligand to prepare organometallic compounds. Pyrazoles and pyrimidines have diverse biological and pharmacological activities. There are a number of antimicrobial compounds containing pyrazole moiety as the core unit. Pyrazofurin is important antimicrobial drug and 2-methylpyrimidine-4-ylamine derivatives I and II were found to be effective inhibitors of Escherichia coli PDHc-E1 with antibacterial and antifungal activity.COA of Formula: C4H5N3O2

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

The nitration of brominated pyrazoles in aqueous sulfuric acid was written by Chang, Kuei-Choo;Grimmett, M. Ross;Ward, David D.;Weavers, Rex T.. And the article was included in Australian Journal of Chemistry in 1979.Category: pyrazoles-derivatives This article mentions the following:

Nitration in 80% H₂SO₄ of 4-bromopyrazoles gives rise to considerable nitrodebromination. Compounds with no alkyl or aryl substituent on N give only the 4-nitro products, except 4-bromo-3-phenylpyrazole which gives the p-nitrophenyl compound N-Alkyl-4-bromopyrazoles give products of nitrodebromination as well as those arising from nitration in the 3- and/or 5-positions. N-Aryl-4-bromopyrazoles can also undergo nitration of the aryl substituent. In the experiment, the researchers used many compounds, for example, 3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4Category: pyrazoles-derivatives).

3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4) belongs to pyrazole derivatives. The strategies for the synthesis of pyrazoles generally can be applied for the construction of indazoles. Pyrazoles can be selectively lithiated at different carbons and subsequently react with electrophiles depending on the substitution patterns.Category: pyrazoles-derivatives

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Nitropyrazoles. 4. N-Amination under pH control was written by Vinogradov, V. M.;Dalinger, I. L.;Gulevskaya, V. I.;Shevelev, S. A.. And the article was included in Izvestiya Akademii Nauk, Seriya Khimicheskaya in 1993.SDS of cas: 5334-39-4 This article mentions the following:

N-amination of pyrazoles bearing nitro groups and other electron-withdrawing substituents with hydroxylamine-O-sulfonic acid under pH control was carried out. A series of previously unknown pyrazoles was prepared Basicities (pK_BH⁺) of 1-aminopyrazole and 1-amino-4-nitropyrazole were measured, and differences in the basicity of C- and N-amino groups for pyrazoles were determined In the experiment, the researchers used many compounds, for example, 3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4SDS of cas: 5334-39-4).

3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4) belongs to pyrazole derivatives. Pyrazole is a weak base, with pKb 11.5 (pKa of the conjugated acid 2.49 at 25 鎺矯).Pyrazole used as a ligand to prepare organometallic compounds. Pyrazoles and pyrimidines have diverse biological and pharmacological activities. There are a number of antimicrobial compounds containing pyrazole moiety as the core unit. Pyrazofurin is important antimicrobial drug and 2-methylpyrimidine-4-ylamine derivatives I and II were found to be effective inhibitors of Escherichia coli PDHc-E1 with antibacterial and antifungal activity.SDS of cas: 5334-39-4

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Synthesis, characterization, and antimicrobial activity of novel heterocyclic compounds containing a ferrocene unit via Michael addition reaction was written by Liu, Yuting;Zhang, Hanli;Yin, Dawei;Chen, Dan. And the article was included in Research on Chemical Intermediates in 2015.Electric Literature of C4H5N3O2 This article mentions the following:

A series of novel heterocyclic compounds containing a ferrocene unit were synthesized by reacting ferrocenylchalcone with pyrazolyl amine or triazolyl amine via Michael addition reaction. A novel synthetic route of ferrocenylchalcones was developed in which cinnamic acid and ferrocene were used as starting materials and phosphorus pentachloride was used as acylating agent. The structure of these newly synthesized compounds was confirmed by IR, elemental anal., ¹H NMR, and ¹³C NMR. The antibacterial activity and min. inhibitory concentration (MIC) of all compounds were screened for Escherichia coli, Saccharomyces aureus, Streptococcus, Actinomycete, and Saccharomyces cerevisiae in vitro by filter paper disk diffusion method, and agar dilution method, resp. The compounds exhibited moderate to excellent antibacterial activity in comparison to Ampicillin used as reference drug and MIC values between 1 and 64 娓璯/mL. Among these tested compounds, I (R= H, Me) show the best inhibitory activity. In the experiment, the researchers used many compounds, for example, 3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4Electric Literature of C4H5N3O2).

3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4) belongs to pyrazole derivatives. Pyrazole and its derivatives are considered a pharmacologically important active scaffold that possesses almost all types of pharmacological activities. The pyrazole ring is resistant to oxidation and reduction but the groups, such as alkyl and formyl attached to the ring, are oxidized to respective acids. Only electrolytic oxidation, ozonolysis, and a strong base cause ring opening.Electric Literature of C4H5N3O2

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Evidence for the in Vitro Bioactivation of Aminopyrazole Derivatives: Trapping Reactive Aminopyrazole Intermediates Using Glutathione Ethyl Ester in Human Liver Microsomes was written by Ryan, Eileen;Morrow, Benjamin J.;Hemley, Catherine F.;Pinson, Jo-Anne;Charman, Susan A.;Chiu, Francis C. K.;Foitzik, Richard C.. And the article was included in Chemical Research in Toxicology in 2015.Category: pyrazoles-derivatives This article mentions the following:

Drug-induced toxicity is a leading cause of drug withdrawal from clin. development and clin. use and represents a major impediment to the development of new drugs. The mechanisms underlying drug-induced toxicities are varied; however, metabolic bioactivation to form reactive metabolites has been identified as a major contributor. These electrophilic species can covalently modify important biol. macromols. and thereby increase the risk of adverse drug reactions or idiosyncratic toxicity. Consequently, screening compounds for their propensity to form reactive metabolites has become an integral part of drug discovery programs. This screening process typically involves identification of structural alerts as well as the generation of reactive metabolites in vitro in subcellular hepatic fractions, followed by trapping the reactive species with nucleophiles and characterization via LC-MS. This article presents evidence for the bioactivation of a series of aminopyrazole derivatives via LC-MS detection of glutathione Et ester-trapped reactive intermediates formed in human liver microsomal incubations. These results indicate that the aminopyrazole motif, within specific contexts, may be considered a new structural alert for the potential formation of reactive metabolites. In the experiment, the researchers used many compounds, for example, 3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4Category: pyrazoles-derivatives).

3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4) belongs to pyrazole derivatives. The strategies for the synthesis of pyrazoles generally can be applied for the construction of indazoles. The presence of both electronegative nitrogen atoms in the pyrazole ring reduces the electron density of the C3- and C5-positions leaving electron density of C4-position unaltered. Thus the C4-position is vulnerable to electrophilic attack. The C3 electrophilic-position may undergo deprotonation in the presence of a strong base leading to ring opening.Category: pyrazoles-derivatives

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Method for preparation of C-(diformylmethyl)nitropyrazoles was written by Dalinger, I. L.;Shkineva, T. K.;Shevelev, S. A.;Kral, V.;Arnold, Z.;Kanishchev, M. I.. And the article was included in Izvestiya Akademii Nauk, Seriya Khimicheskaya in 1993.Formula: C4H5N3O2 This article mentions the following:

Pyrazoletrimethinium salts have been synthesized by double formylation of the corresponding C-methylnitropyrazoles. Trimethinium hydrolysis of the trimethinium salts leads to C-(diformylmethyl)nitropyrazoles, e.g., I. In the experiment, the researchers used many compounds, for example, 3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4Formula: C4H5N3O2).

3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4) belongs to pyrazole derivatives. Pyrazole is a weak base, with pKb 11.5 (pKa of the conjugated acid 2.49 at 25 鎺矯).Pyrazole used as a ligand to prepare organometallic compounds. Protonation of pyrazole in strong acid leads to pyrazolium cations, which undergo electrophilic substitution preferentially at C3 rather than C4. The pyrazole anion is not reactive toward nucleophiles but is mostly reactive to electrophiles.Formula: C4H5N3O2

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

Mass spectrometry of nitroazoles. 4. Ortho effects: the loss of CHO閳?and formaldehyde from methyl-substituted nitrodiazoles was written by Luijten, W. C. M. M.;Van Thuijl, J.. And the article was included in Organic Mass Spectrometry in 1982.Recommanded Product: 5334-39-4 This article mentions the following:

The interaction between Me and NO₂ groups in some Me-substituted nitropyrazoles and -imidazoles caused the expulsion of CHO閳?and HCHO during electron-impact mass spectroscopy. This occurred when the 2 substituents were adjacent. Labeling with D and ¹³C showed that the loss of CHO閳?and HCHO originates exclusively from the substituents. The isotope effects observed in partially deuterated 3(5)-methyl-4-nitropyrazole were consistent with H transfer prior to fragmentation. In the experiment, the researchers used many compounds, for example, 3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4Recommanded Product: 5334-39-4).

3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4) belongs to pyrazole derivatives. The 1H-pyrazole provides an excellent means by which to provide the requisite hydrogen bond acceptor閳ユ徆onor motifs, whether as a monocyclic ring or as a fused indazole ring. The presence of both electronegative nitrogen atoms in the pyrazole ring reduces the electron density of the C3- and C5-positions leaving electron density of C4-position unaltered. Thus the C4-position is vulnerable to electrophilic attack. The C3 electrophilic-position may undergo deprotonation in the presence of a strong base leading to ring opening.Recommanded Product: 5334-39-4

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics

The substituent effects on the chemical shifts of aromatic protons in heterocyclic compounds was written by Liang, Desheng;Lai, Zhugen;Xu, Guanzhi;Jiang, Mingqian. And the article was included in Huaxue Xuebao in 1982.Category: pyrazoles-derivatives This article mentions the following:

The substituent effect on the chem. shifts in ³H NMR of aromatic heterocycles (e.g., furan, thiophene) depended on the electronic effect and the position of the substituents. An empirical formula was derived and the chem. shifts of >700 aromatic protons were calculated to show a deviation of ±0.2-0.3 ppm. In the experiment, the researchers used many compounds, for example, 3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4Category: pyrazoles-derivatives).

3-Methyl-4-nitro-1H-pyrazole (cas: 5334-39-4) belongs to pyrazole derivatives. Pyrazoles, a five-membered heterocycle containing two adjacent nitrogen atoms, are the core structures found in a number of molecules that possess a wide range of pharmaceutical and agricultural activities. Pyrazoles and pyrimidines have diverse biological and pharmacological activities. There are a number of antimicrobial compounds containing pyrazole moiety as the core unit. Pyrazofurin is important antimicrobial drug and 2-methylpyrimidine-4-ylamine derivatives I and II were found to be effective inhibitors of Escherichia coli PDHc-E1 with antibacterial and antifungal activity.Category: pyrazoles-derivatives

Referemce:
Pyrazole – Wikipedia,
Pyrazoles – an overview | ScienceDirect Topics