Day: December 1, 2022

Cheng, Yuan-Zheng published the artcileSynthesis and crystal structure of Pb(II) complex with 1-phenyl-3-methyl-4-benzoyl-5-pyrazolone, Recommanded Product: 4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one, the publication is Main Group Metal Chemistry (2014), 37(3-4), 101-106, database is CAplus.

A new Pb(II) complex, Pb(PMBP)₂ (PMBP = 1-phenyl-3-methyl-4-benzoyl-5-pyrazolone), was synthesized and characterized by IR spectroscopy and x-ray single-crystal diffraction. X-ray crystallog. data showed that the complex crystallizes in the monoclinic space group C2 with a 22.060(7), b 6.981(2), c 9.127(3) Å, β = 90.768(7), C₃₄H₂₆N₄O₄Pb, Mr = 761.79, D = 1.800 g/cm³, μ(MoKa) = 6.050, F(000) = 744, Z = 2, final GooF = 1.067, R = 0.0195, and R_w = 0.0468 for 1353 observed reflections [I>2σ(I)]. The compound exhibits monomeric species that were linked by a C-H···π interaction, intermol. C-H···O H bonds, and intermol. longer secondary Pb···X (X = C or N) interactions; therefore, two-dimensional layered networks were obtained.

Main Group Metal Chemistry 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, Recommanded Product: 4-Benzoyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one.

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

Guo, X. Q. published the artcileDual dispersive extraction combined with electrothermal vaporization inductively coupled plasma mass spectrometry for determination of trace REEs in water and sediment samples, Category: pyrazoles-derivatives, the publication is RSC Advances (2014), 4(38), 19960-19969, database is CAplus.

A simple and efficient two-step method based on dispersive solid phase extraction (D-SPE) and dispersive liquid-liquid microextraction (DLLME) was developed for the separation and preconcentration of 15 rare earth elements (REEs) from environmental water and sediment samples, followed by electrothermal vaporization-inductively coupled plasma mass spectrometry (ETV-ICP-MS) detection. With Chelex 100 as the adsorbent of D-SPE, target REEs were firstly extracted and the retained REEs were then desorbed by 0.1 mol L^-1 HNO₃. After 125 mmol L^-1 Tris and 40 mmol L^-1 1-phenyl-3-methyl-4-benzoylpyrazolone (PMBP) were added into the above elution solution, target REEs were further preconcd. into CCl₄ by DLLME. The developed dual extraction technique exhibited high enrichment factors (234 to 566-fold) and good anti-interference ability. Various parameters affecting the extraction of target REEs by D-SPE and DLLME were investigated in detail. Nder the optimal conditions, the limits of detection (LODs, 3σ) for target REEs were in the range of 0.003-0.073 ng L^-1 with the RSDs (C_{Y,La,Ce,Pr,Nd,Gd,Dy} = 1.0 ng L^-1, C_{Sm,Eu,Tb,Ho,Er,Tm,Yb,Lu} = 0.2 ng L^-1, n = 7) ranging from 6.7 to 11.5%. The proposed method of D-SPE-DLLME-ETV-ICP-MS was successfully applied to the determination of 15 REEs in water and sediment samples with the recoveries of 78-115% and 75-117% for the spiked water and sediment samples, resp. To validate the accuracy of the method, a Certified Reference Material of GBW07301a stream sediment was analyzed and the determined values were in good agreement with the certified values.

RSC Advances 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

Li, Wenjing published the artcileStereodivergent Synthesis of Alkenylpyridines via Pd/Cu Catalyzed C-H Alkenylation of Pyridinium Salts with Alkynes, Recommanded Product: 1-Methylpyrazole, the publication is Organic Letters (2020), 22(20), 7814-7819, database is CAplus and MEDLINE.

The first Pd/Cu catalyzed selective C2-alkenylation of pyridines with internal alkynes has been developed via the pyridinium salt activation strategy. Importantly, the configuration of the product alkenylpyridines could be tuned by the choice of the proper N-alkyl group of the pyridinium salts, thus allowing for both the Z- and E-alkenylpyridines synthesized with good regio- and stereoselectivity. A plausible mechanism was proposed based on the Hammett study and KIE experiment

Organic Letters 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 C4H6N2, Recommanded Product: 1-Methylpyrazole.

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

Lu, Xiaoyun published the artcileDiscovery of new chemical entities as potential leads against Mycobacterium tuberculosis, Product Details of C7H11N3O2, the publication is Bioorganic & Medicinal Chemistry Letters (2016), 26(24), 5916-5919, database is CAplus and MEDLINE.

A series of biheterocyclic (1H-indole, benzofuran, pyrazolo[1,5-a]pyrimidine, pyrazolo[1,5-a]pyrimidin-5(4H)-one, imidazo[2,1-b]thiazole, and pyrazolo[5,1-b]thiazole) derivatives were synthesized and evaluated for their anti-tubercular activities. The imidazo[2,1-b]thiazoles and pyrazolo[5,1-b]thiazoles exhibited promising anti-tubercular activity in varying degrees. Especially, the 2,6-dimethylpyrazolo[5,1-b]thiazole exhibited strong suppressing function against H37Ra strain with MIC value of 0.03 μg/mL. This compound also displayed good pharmacokinetic profiles with oral bioavailability (F) of 41.7% and a half-life of 13.4 h. Furthermore, this compound significantly reduced the bacterial burden in an autoluminescent H37Ra infected mouse model, suggesting its promising potential for development of anti-tubercular drugs.

Bioorganic & Medicinal Chemistry Letters 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, Product Details of C7H11N3O2.

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

Feng, Kai-Xiang published the artcileEnantioselective Syntheses of C₂-Symmetric Pyrazolones and Diones via One-Pot Organo-/Iodine Sequential Catalysis, Synthetic Route of 14580-22-4, the publication is Organic Letters (2021), 23(17), 6750-6755, database is CAplus and MEDLINE.

The catalytic diastereo- and enantioselective synthesis of C₂-sym. axially chiral 1,4-dicarbonyl derivatives with 2,3-quaternary stereocenters I (R = 3-bromophenyl, 2-methylphenyl, 3-chlorophenyl; R¹ = n-Pr, Ph, naphthalen-1-yl, thiophen-2-yl, etc.; R² = Et, Pr, i-Pr, cyclopropyl), II (R = i-Pr, 2-fluorophenyl, 2-nitrophenyl, etc.; R² = Ph, 4-fluorophenyl, 4-bromophenyl, etc.; R³ = Ph, naphthalen-2-yl, furan-2-yl, etc.) and III was achieved by utilizing an organo-/iodine binary catalytic strategy. The reactions proceeded well under mild conditions without metals or strong bases.

Organic 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 C10H9ClN2O, Synthetic Route of 14580-22-4.

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

Erra, Montse published the artcileDiscovery of a Novel Inhaled PI3Kδ Inhibitor for the Treatment of Respiratory Diseases, Name: 1H-Pyrazole-4-boronic acid, the publication is Journal of Medicinal Chemistry (2018), 61(21), 9551-9567, database is CAplus and MEDLINE.

Oral PI3Kδ inhibitors such as Idelalisib and Duvelisib have shown efficacy as anticancer agents and Idelalisib has been approved for the treatment of three B-cell cancers. However, Idelalisib has a black box warning on its product label regarding the risks of fatal and serious toxicities including hepatic toxicity, severe diarrhea, colitis, pneumonitis, infections, and intestinal perforation. Some of these side effects are mechanism-related and could hinder the development of Idelalisib for less severe conditions. For respiratory diseases, compounds administered by inhalation are delivered directly to the site of action and may improve the therapeutic index of a drug, minimizing undesired side effects. This work describes the discovery and optimization of inhaled PI3Kδ inhibitors intended for the treatment of severe asthma and COPD. Once the potency was in the desired range, efforts were focused on identifying the particular physicochem. properties that could translate into better lung retention. This medicinal chem. exercise led to the identification of LAS195319 as a candidate for clin. development.

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, Name: 1H-Pyrazole-4-boronic acid.

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

Hayashi, Hiroki published the artcileSynthesis of difluoroglycine derivatives from amines, difluorocarbene, and CO₂: computational design, scope, and applications, Application of 1-Methylpyrazole, the publication is Chemistry – A European Journal (2021), 27(39), 10040-10047, database is CAplus and MEDLINE.

A three-component reaction (3CR) for the synthesis of difluoroglycine derivatives has been achieved by using amines, difluorocarbene (generated in situ), and the abundant, inexpensive, and nontoxic C₁ source CO₂. Various tert-amines and pyridine, (iso)quinoline, imidazole, thiazole, and pyrazole derivatives were incorporated, and the corresponding products were isolated in solid form without purification by column chromatog. on silica gel. Detailed reaction profiles of the 3CR were obtained from computational anal. using DFT calculations, and the results critically suggest that simple ammonia is not applicable to this reaction. In addition, as strongly supported by computational predictions, a new reagent that can generate difluorocarbene at 0°C without any additives was discovered. Finally, radical substitution reactions of the obtained difluoroglycine derivatives under photoredox conditions, as well as a synthetic application as an N-heterocyclic carbene ligand are shown.

Chemistry – A European Journal 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 C4H6N2, Application of 1-Methylpyrazole.

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

Katoh, Taisuke published the artcileDiscovery and optimization of 1,7-disubstituted-2,2-dimethyl-2,3-dihydroquinazolin-4(1H)-ones as potent and selective PKCθ inhibitors, Product Details of C3H5BN2O2, the publication is Bioorganic & Medicinal Chemistry (2016), 24(11), 2466-2475, database is CAplus and MEDLINE.

A high-throughput screening campaign helped us to identify an initial lead compound (1) as a protein kinase C-θ (PKCθ) inhibitor. Using the docking model of compound 1 bound to PKCθ as a model, structure-based drug design was employed and two regions were identified that could be explored for further optimization, i.e., (a) a hydrophilic region around Thr442, unique to PKC family, in the inner part of the hinge region, and (b) a lipophilic region at the forefront of the Et moiety. Optimization of the hinge binder led us to find 1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one as a potent and selective hinge binder, which resulted in the discovery of compound 5. Filling the lipophilic region with a suitable lipophilic substituent boosted PKCθ inhibitory activity and led to the identification of compound 10. The co-crystal structure of compound 10 bound to PKCθ confirmed that both the hydrophilic and lipophilic regions were fully utilized. Further optimization of compound 10 led us to compound 14, which demonstrated an improved pharmacokinetic profile and inhibition of IL-2 production in a mouse.

Bioorganic & 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, Product Details of C3H5BN2O2.

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

Katoh, Taisuke published the artcileDiscovery and optimization of 1,7-disubstituted-2,2-dimethyl-2,3-dihydroquinazolin-4(1H)-ones as potent and selective PKCθ inhibitors, Category: pyrazoles-derivatives, the publication is Bioorganic & Medicinal Chemistry (2016), 24(11), 2466-2475, database is CAplus and MEDLINE.

A high-throughput screening campaign helped us to identify an initial lead compound (1) as a protein kinase C-θ (PKCθ) inhibitor. Using the docking model of compound 1 bound to PKCθ as a model, structure-based drug design was employed and two regions were identified that could be explored for further optimization, i.e., (a) a hydrophilic region around Thr442, unique to PKC family, in the inner part of the hinge region, and (b) a lipophilic region at the forefront of the Et moiety. Optimization of the hinge binder led us to find 1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one as a potent and selective hinge binder, which resulted in the discovery of compound 5. Filling the lipophilic region with a suitable lipophilic substituent boosted PKCθ inhibitory activity and led to the identification of compound 10. The co-crystal structure of compound 10 bound to PKCθ confirmed that both the hydrophilic and lipophilic regions were fully utilized. Further optimization of compound 10 led us to compound 14, which demonstrated an improved pharmacokinetic profile and inhibition of IL-2 production in a mouse.

Bioorganic & Medicinal Chemistry published new progress about 1009071-34-4. 1009071-34-4 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Boronic acid and ester,Amide,Boronate Esters,Boronic Acids,Boronic acid and ester, name is tert-Butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate, and the molecular formula is C15H25BN2O4, Category: pyrazoles-derivatives.

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

Asghar, Soneela published the artcileCobalt-Catalyzed Suzuki Biaryl Coupling of Aryl Halides, Synthetic Route of 14580-22-4, the publication is Angewandte Chemie, International Edition (2017), 56(51), 16367-16370, database is CAplus and MEDLINE.

Readily accessed cobalt pre-catalysts with N-heterocyclic carbene ligands catalyze the Suzuki cross-coupling of aryl chlorides and bromides with alkyllithium-activated arylboronic pinacolate esters. Preliminary mechanistic studies indicate that the cobalt species is reduced to Co⁰ during the reaction.

Angewandte Chemie, International Edition 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, Synthetic Route of 14580-22-4.

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