Day: November 25, 2022

Cascioferro, Stella published the artcileSynthesis and biofilm formation reduction of pyrazole-4-carboxamide derivatives in some Staphylococcus aureus strains, Recommanded Product: Ethyl 5-amino-3-methyl-1H-pyrazole-4-carboxylate, the publication is European Journal of Medicinal Chemistry (2016), 58-68, database is CAplus and MEDLINE.

The ability of several N-phenyl-1H-pyrazole-4-carboxamide derivatives and other pyrazoles opportunely modified at the positions 3, 4 and 5, to reduce the formation of the biofilm in some Staphylococcus aureus strains (ATCC 29213, ATCC 25923 and ATCC 6538) were investigated. All the tested compounds were able, although to a different extent, to reduce the biofilm formation of the three bacterial strains considered. Among these, the 1-(2,5-dichlorophenyl)-5-methyl-N-phenyl-1H-pyrazole-4-carboxamide 14 resulted as the best inhibitor of biofilm formation showing an IC₅₀ ranging from 2.3 to 32 μM, against all the three strains of S. aureus. Compound 14 also shows a good protective effect in vivo by improving the survival of wax moth larva (Galleria mellonella) infected with S. aureus ATCC 29213. These findings indicate that 14d is a potential lead compound for the development of new anti-virulence agents against S. aureus infections.

European Journal of Medicinal Chemistry published new progress about 23286-70-6. 23286-70-6 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Amine,Ester, name is Ethyl 5-amino-3-methyl-1H-pyrazole-4-carboxylate, and the molecular formula is C7H11N3O2, Recommanded Product: Ethyl 5-amino-3-methyl-1H-pyrazole-4-carboxylate.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Wang, Tengfei published the artcileHydroxyl-functionalized pyrazolium ionic liquids to catalyze chemical fixation of CO₂: Further benign reaction condition for the single-component catalyst, Synthetic Route of 930-36-9, the publication is Journal of Molecular Liquids (2019), 111479, database is CAplus.

Lots of ionic liquids have been utilized as catalyst for the coupling reaction of carbon dioxide with epoxides; however, catalyzed conditions could not be regarded as benign, especially when no co-catalyst and/or organic solvent is involved. A series of hydroxyl-functionalized pyrazolium ionic liquids are firstly synthesized. They would efficiently catalyze the cycloaddition of carbon dioxide and propylene oxide under 110°C and 1.0 MPa carbon dioxide initial pressure with 1 mol% catalyst during 4 h resulting in the product yield of 91.2%. The catalytic condition is greatly refined as compared with other single-component ionic liquids with simple anion. Simultaneously, the effect of reaction temperature, amount of catalyst, carbon dioxide initial pressure, and reaction time is explored along with the reusability of catalyst. For most of epoxides with terminal substituted group, HEEPzBr presents acceptable catalytic activity. The difference of HEMPzBr, HEEPzBr, and HPEPzBr is also explored by the d. functional theory calculations

Journal of Molecular Liquids published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C9H9BrO2, Synthetic Route of 930-36-9.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

He, Dingsheng published the artcileQuantum chemical study of extraction characteristics of kinetic synergist OT in liquid membrane using HPMBP as carrier, HPLC of Formula: 4551-69-3, the publication is Separation and Purification Technology (2013), 289-296, database is CAplus.

Kinetic synergic extraction in solvent extraction chem. was investigated by quantum chem. computations. D. functional theory (DFT) and conceptual DFT studies were carried out for us to analyze the extraction characteristics of kinetic synergist OT (Manoxol OT) in liquid membrane containing HPMBP (1-phenyl-3-methyl-4-benzoyl-pyrazolone-5) as the carrier to sep. Cu(II) from Cu-Zn sulfate binary mixture solution Reactivity indexes verify that all the copper(II) complexes are more reactive than the zinc(II) complexes and the Cu(II) site of the copper(II) species is more electrophilic than the Zn(II) site of all the corresponding zinc(II) species in the presence of OT. The quantum chem. computation demonstrates that the extraction of Cu(II) ions is composed of the two chem. reactions and M(H₂O)₂A₂ (M = Cu and Zn) is an intermediate product. The LUMO of Cu(H₂O)₂A₂ contains high anti-bonding characters and the mol. has a smaller HOMO-LUMO gap. The formation of the intermediate product, Cu(H₂O)₂A₂, evidently improves the selectivity and the extraction rate for Cu(II) ions. The different polarity for CuR₂ and ZnR₂ provides the evidence on the selectivity of the extraction system for Cu(II) species. Through theor. computations and the anal. for the intermediate product M(H₂O)₂A₂, we can also forecast the probability of the separation for the different metal ions based on M(H₂O)₂A₂ before solvent extraction and liquid membrane separation experiments, as shown in this work.

Separation and Purification Technology published new progress about 4551-69-3. 4551-69-3 belongs to pyrazoles-derivatives, auxiliary class Benzenes, name is 4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, and the molecular formula is C17H14N2O2, HPLC of Formula: 4551-69-3.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

He, Dingsheng published the artcileImpact of Lewis Base on Chemical Reactivity and Separation Efficiency for Hydrated Fourth-Row Transition Metal (II) Complexes: An ONIOM DFT/MM Study, Category: pyrazoles-derivatives, the publication is Journal of Physical Chemistry A (2014), 118(16), 2984-2994, database is CAplus and MEDLINE.

In this paper, two-layer ONIOM combinations of high-level quantum mechanics (QM) and inexpensive mol. mechanics (MM) are successfully used to investigate the structural characters of metal (M, all the transition metals in the fourth period)-H₂O-Lewis base (A^–) complexes. Global and local descriptors of chem. reactivity and selectivity from conceptual d. functional theory are employed to show the properties of the active complexes of M(H₂O)₂A₂ and to study the effect of the Lewis base for the separation of transition metal ions. It is shown that chem. potential, hardness, electrophilicity, as well as the dual and multiphilic descriptors are adequate for characterizing the global and local reactivity trends of the M(H₂O)₂A₂ complex. It is found that the reactivity is well localized at the metallic center in M(H₂O)₂A₂ and the dual descriptor (Δf_M(r)) can also be used to characterize the directional attack of the electrophile and nucleophile except for the selectivity of the reaction. On the basis of the values of ω_M and Δs_k, and the sign of Δf_M(r), the selectivity of the nucleophilic reagent (R^–) for M(II) in M(H₂O)₂A₂ (from high to low) follows this order: Cu(II) > Ni(II) > Co(II) > Fe(II) ≫ Mn(II) > Zn(II) > Cr(II). The Lewis base (A^–) improves chem. reactivity and selectivity because of changing the reaction path and forming an intermediate, which possesses the higher antibonding character and the larger HOMO/LUMO gap. NBO or AIM ALL anal. and Frontier orbital theory results presented here provided more theor. support for the above reactivity and selectivity studies.

Journal of Physical Chemistry A published new progress about 4551-69-3. 4551-69-3 belongs to pyrazoles-derivatives, auxiliary class Benzenes, name is 4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, and the molecular formula is C17H14N2O2, Category: pyrazoles-derivatives.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Liang, Jie published the artcileHigh-selective one-pot synthesis of spirocyclopropane pyrazolones promoted by 4-dimethylaminopyridine, Recommanded Product: 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone, the publication is Youji Huaxue (2019), 39(11), 3169-3175, database is CAplus.

A 4-dimethylaminopyridine (DMAP)-promoted high stereoselectivity method for the synthesis of polysubstituted spiropropane pyrazolone was developed. A series of target compounds were synthesized in high yields from pyrazolone, aromatic aldehydes and bromoacetate as raw materials and DMAP as a base via three-component one-pot reaction. This reaction has the advantages of simple operation, high yield and good diastereotopic selectivity. In addition, this synthetic method is of great value for the study of spiropropane.

Youji Huaxue published new progress about 14580-22-4. 14580-22-4 belongs to pyrazoles-derivatives, auxiliary class Organic Pigment, name is 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone, and the molecular formula is C10H9ClN2O, Recommanded Product: 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Sharma, Suresh Chandra published the artcileSynthesis, reactions, and nuclear magnetic resonance spectroscopy of 4-methyl-6H-pyrazolo(3,4-b)azepin-7-ones, Quality Control of 3553-12-6, the publication is Canadian Journal of Chemistry (1979), 57(23), 3034-40, database is CAplus.

I (R = H, Me, Ph, halogenated phenyl; R¹ = H, Me) reacted with Et levulinate to give II (same R, R¹) and acetamidopyrazoles. The courses of methylation and bromination of some II were examined; conversion of one pyrazoloazepinone to 7-chloropyrazoloazepine and amination gave 7-(substituted amino)pyrazoloazepines. Structural assignments, tautomeric preferences, and through-space interactions between substituents were established through NMR (¹H and ¹³C). Some II exhibit significant antiinflammatory and analgesic effects in mice.

Canadian Journal of Chemistry published new progress about 3553-12-6. 3553-12-6 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Amine,Amide, name is 3-Acetamidopyrazole, and the molecular formula is C10H11N3O3S, Quality Control of 3553-12-6.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Zhou, Jun published the artcilePhosphine-free ruthenium complexes supported by a pincer ligand bearing 1,2-dihydropyrimidine for Oppenauer-type oxidation of secondary alcohols, HPLC of Formula: 930-36-9, the publication is Journal of Organometallic Chemistry (2022), 122323, database is CAplus.

Treatment of the (diethylaminomethyl-picolyl)pyrazolium (A3) with NaOH in dichloromethane affords the pincer ligand (L) bearing a 1,2-dihydropyrimidine unit. Reaction of [RuCl₂(DMSO)₄] and the ligand (L) affords the complex [RuCl₂(L)(DMSO)] (Ru1). Removal of the chlorides from Ru1 with either NaBF₄ or KPF₆ in CH₃CN produces the complexes [Ru(L)(CH₃CN)₃](BF₄)₂ (Ru2) and [Ru(L)(CH₃CN)₃](PF₆)₂ (Ru3), resp. Ru2 has been characterized with X-ray crystallog. All of the new ruthenium complexes (Ru1-Ru3) are catalytically active in the Oppenauer-type oxidation of secondary alcs. Among them, the complex Ru1 is the most active. Steric effects were observed from the outcome of substituted acetophenones.

Journal of Organometallic Chemistry published new progress about 930-36-9. 930-36-9 belongs to pyrazoles-derivatives, auxiliary class Pyrazole, name is 1-Methylpyrazole, and the molecular formula is C3H8N2S, HPLC of Formula: 930-36-9.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Zhang, Zhao published the artcile(Z)-4-[(3-Aminonaphthalen-2-ylamino)(phenyl)methylidene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one, Application In Synthesis of 4551-69-3, the publication is Acta Crystallographica, Section E: Structure Reports Online (2012), 68(9), o2777, database is CAplus and MEDLINE.

The mol. of the title compound, C₂₇H₂₂N₄O, assumes a non-planar conformation in which the pyrazolone ring forms dihedral angles of 12.73(11), 65.17(6), and 49.82(6)° with the two benzene rings and the naphthalene ring system. In the crystal, pairs of mols. are linked by intermol. N-H···N hydrogen bonds, forming dimers. The secondary amino group is involved in an intramol. N-H···O hydrogen bond.

Acta Crystallographica, Section E: Structure Reports Online published new progress about 4551-69-3. 4551-69-3 belongs to pyrazoles-derivatives, auxiliary class Benzenes, name is 4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, and the molecular formula is C15H12O6, Application In Synthesis of 4551-69-3.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Xie, Chen published the artcileA facile catalytic Michael addition of pyrazolines to α,β-unsaturated carbonyl compounds, Related Products of pyrazoles-derivatives, the publication is Tetrahedron Letters (2012), 53(49), 6650-6653, database is CAplus.

A new highly efficient cascade reaction of pyrazolines with α,β-unsaturated carbonyl compounds catalyzed by DBU was reported. The process underwent the first deprotection/Michael addition reaction to give 4-substituted pyrazolines, e.g. I [R = Et, MeO, PhO, etc.; Ar = Ph, 4-ClC₆H₄], which were further converted into 4,4-di-substituted pyrazolones II via the second deprotection/Michael reaction. The mechanism for this reaction was also studied.

Tetrahedron Letters published new progress about 14580-22-4. 14580-22-4 belongs to pyrazoles-derivatives, auxiliary class Organic Pigment, name is 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone, and the molecular formula is C23H23ClN2O4, Related Products of pyrazoles-derivatives.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics

Chen, Deheng published the artcileDiscovery, structural insight, and bioactivities of BY27 as a selective inhibitor of the second bromodomains of BET proteins, Synthetic Route of 763120-58-7, the publication is European Journal of Medicinal Chemistry (2019), 111633, database is CAplus and MEDLINE.

Recently, selective inhibition of BET BD2 is emerging as a promising strategy for drug discovery. Despite significant progress in this area, systematic studies of selective BET BD2 inhibitors are still few. In this study, we report the discovery of a potent and selective BET BD2 inhibitor BY27 (47). Our high resolution co-crystal structures of 47/BRD2 BD1 and BD2 showed that the triazole group of 47, water mols., H433 and N429 in BRD2 BD2 established a water-bridged H-bonding network, which is responsible for the observed selectivities. DNA microarray anal. of HepG2 cells treated with 47 or OTX015 demonstrated the transcriptome impact differences between a BET BD2 selective inhibitor and a pan BET inhibitor. In a MV4-11 mouse xenograft model, 47 caused 67% of tumor growth inhibition and was less toxic than a pan BET inhibitor 1 at high doses. We conclude that the improved safety profile of selective BET BD2 inhibitors warrant future studies in BET associated diseases.

European Journal of Medicinal Chemistry published new progress about 763120-58-7. 763120-58-7 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Boronic acid and ester,Boronic Acids,Boronic acid and ester, name is 1H-Pyrazole-4-boronic acid, and the molecular formula is C3H5BN2O2, Synthetic Route of 763120-58-7.

Referemce:
https://en.wikipedia.org/wiki/Pyrazole,
Pyrazoles – an overview | ScienceDirect Topics