Tag: M.W=200-250

Li, Yan published the artcileAutoT&T v.2: An Efficient and Versatile Tool for Lead Structure Generation and Optimization, Recommanded Product: 1-(3-Chlorophenyl)pyrazole-4-boronic acid, the publication is Journal of Chemical Information and Modeling (2016), 56(2), 435-453, database is CAplus and MEDLINE.

In structure-based drug design, automated de novo design methods are helpful tools for lead discovery as well as lead optimization. In a previous study the authors reported a new de novo design method, namely, Automatic Tailoring and Transplanting (AutoT&T). It overcomes some intrinsic problems in conventional fragment-based buildup methods. In this study, the authors describe an upgraded version, namely, AutoT&T2. Structural operations conducted by AutoT&T2 have been largely optimized by introducing several new algorithms. As a result, its overall speed in multiround optimization jobs has been improved by a few thousand fold. With this improvement, it is now practical to conduct structural crossover among multiple lead mols. using AutoT&T2. Three different test cases are described in this study that demonstrate the new features and versatile applications of AutoT&T2. The AutoT&T2 software suite is available to the public. Besides, a Web portal for running AutoT&T2 online is provided at http://www.sioc-ccbg.ac.cn/software/att2 for testing.

Journal of Chemical Information and Modeling published new progress about 1072945-88-0. 1072945-88-0 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Chloride,Boronic acid and ester,Benzene,Boronic Acids,Boronic Acids,Boronic acid and ester,, name is 1-(3-Chlorophenyl)pyrazole-4-boronic acid, and the molecular formula is C9H8BClN2O2, Recommanded Product: 1-(3-Chlorophenyl)pyrazole-4-boronic acid.

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

Yu, Jiang published the artcileDiscovery and biological evaluation of darolutamide derivatives as inhibitors and down-regulators of wild-type AR and the mutants, Product Details of C10H6ClN3, the publication is European Journal of Medicinal Chemistry (2019), 111608, database is CAplus and MEDLINE.

Androgen receptor (AR) has been a target of prostate cancer (PC) for nearly six decades. Recently, down-regulating or degrading AR and the mutants especially the splice variant 7 (AR-V7) lacking ligand binding domain (LBD) emerged as an advantageous therapeutic approach to overcome drug resistance. Here, the structural modification of darolutamide resulted in the discovery of dual-action AR inhibitors and down-regulators. Unlike other traditional AR antagonists targeting the AR-LBD, compounds 4k and 4b not only inhibit the activities of wt-AR and AR-F876L mutant but also down-regulate the protein expression of full-length (AR-full) and AR variant 7 (AR-V7) at mRNA level. In cell proliferation assays, compounds 4k and 4b exhibited better antiproliferative activities than darolutamide and enzalutamide against AR-V7-pos. 22Rv1 cells and VCaP cells. In addition, 4k demonstrated better antitumor activity than clin. used enzalutamide in castration-resistant VCaP xenograft model. Collectively, combining the activities of AR inhibition and down-regulation, compound 4k is proposed as an advantageous lead compound to disrupt AR signaling and overcome resistance.

European Journal of Medicinal Chemistry published new progress about 1297537-37-1. 1297537-37-1 belongs to pyrazoles-derivatives, auxiliary class Pyrazole,Chloride,Nitrile,Benzene, name is 2-Chloro-4-(1H-pyrazol-5-yl)benzonitrile, and the molecular formula is C14H20BNO3, Product Details of C10H6ClN3.

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

Tang, Cheng-Ke published the artcileCombining Organocatalysis and Iodine Catalysis: One-Pot Sequential Catalytic Synthesis of Chiral Spirodihydrobenzofuran Pyrazolones and Spirodihydrobenzofuran Oxindoles, Formula: C10H9ClN2O, the publication is Organic Letters (2018), 20(18), 5840-5844, database is CAplus and MEDLINE.

O-Hydroxystyrenes such as (E)-2-HOC₆H₄CH:CHNO₂ underwent diastereoselective and enantioselective oxidative spirocyclization reactions (via sequential Michael addition, iodination, and cyclization reactions) with pyrazolones and N-Boc oxindoles in the presence of a nonracemic squaramide and a nonracemic alkaloid-derived thiourea to give spirobenzofuranpyrazolones such as I and spirobenzofuranoxindoles such as II, resp.

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 CBF6K, Formula: C10H9ClN2O.

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

Song, Zongqiang published the artcileSynthesis of 1,3-Dioxepine-Fused (Tricyclic) Bispyrazoles Involved with Pyrazolone Derivatives and Dichloromethane, Application of 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone, the publication is Journal of Organic Chemistry (2022), 87(6), 4284-4290, database is CAplus and MEDLINE.

A simple and novel method was described for the synthesis of novel 1,3-dioxepine-fused (tricyclic) bispyrazoles I (R = H, Me, t-Bu, Cl, etc.; R¹ = H; RR¹ = -CH=CH-CH=CH-; R² = Me, CF₃, i-Pr, Ph; R³ = H, Me). It involves a Cs₂CO₃ mediated O-alkylation of readily available pyrazolone derivatives II with dichloromethane as methylene source followed by PhI(OAc)₂-mediated intramol. oxidative biheteroaryl coupling under mild conditions. This scalable protocol was applied for the preparation of valuable and novel 1,3-dioxepine-fused (tricyclic) bispyrazoles I which could find potential applications in medicinal or material chem.

Journal of Organic Chemistry 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 C10H19NO3, Application of 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone.

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

Wu, Gengxin published the artcileAsymmetric Organocatalysis Combined with Palladium Catalysis: Synergistic Effect on Enantioselective Mannich/α-Allylation Sequential Reactions of Pyrazolones in Constructing Vicinal Quaternary Stereocenters, Product Details of C10H9ClN2O, the publication is Organic Letters (2019), 21(19), 7708-7712, database is CAplus and MEDLINE.

In this letter, an efficient one-pot asym. sequential reaction is achieved by organo/transition metal relay catalysis in constructing two consecutive C-C bonds, which involves enantioselective amino squaramide catalytic Mannich-type addition of pyrazolones to isatin-derived ketimines and a subsequent palladium catalyzed diastereoselective allylic alkylation of pyrazolones with allylic acetates. An array of novel pyrazolone-aminooxindole-propylene structural motifs are obtained in a high level of yield and with excellent enantio- and diastereoselectivity (up to 95% yield, >20:1 dr, >99% ee). This methodol. features the formation of vicinal quaternary carbon-stereocenters, and the second all-carbon tetrasubstituted stereogenic center is induced by joint action of the achiral palladium catalysis and the chiral environment generated from the Mannich step. Moreover, the usefulness of this methodol. is highlighted by converting the allylic product into the carbonyl compound

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 C15H14Cl2S2, Product Details of C10H9ClN2O.

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

Tong, Chao-Lai published the artcileNucleophilic and Radical Heptafluoroisopropoxylation with Redox-Active Reagents, SDS of cas: 1289010-13-4, the publication is Angewandte Chemie, International Edition (2021), 60(42), 22915-22924, database is CAplus and MEDLINE.

The practical and efficient heptafluoroisopropoxylation reactions through the invention of a series of redox-active N-OCF(CF₃)₂ reagents e.g., I were described. These reagents were readily prepared from the oxidative heptafluoroisopropylation of hydroxylamines e.g., II with AgCF(CF₃)₂. The substitutions on the nitrogen atom significantly affected the properties and reactivities of N-OCF(CF₃)₂ reagents. Accordingly, two types of N-OCF(CF₃)₂ reagents including I and III were used as OCF(CF₃)₂ anion and radical precursors, resp. This protocol enables the direct heptafluoroisopropoxylation of a range of substrates, delivering the corresponding products in moderate to excellent yields.

Angewandte Chemie, International Edition published new progress about 1289010-13-4. 1289010-13-4 belongs to pyrazoles-derivatives, auxiliary class Pyrazoles, name is 4,6-Dichloro-2-(3-methyl-1H-pyrazol-1-yl)pyrimidine, and the molecular formula is C11H14O2, SDS of cas: 1289010-13-4.

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

Sun, Pengfei published the artcileDMSO-promoted regioselective synthesis of sulfenylated pyrazoles via a radical pathway, Application of 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone, the publication is Organic Chemistry Frontiers (2017), 4(7), 1367-1371, database is CAplus.

A green and eco-friendly protocol for the construction of C-4 sulfenylated pyrazoles I [R¹ = Me, t-Bu, Ph, COOH; R² = Me, Ph, 4-MeC₆H₄, 4-ClC₆H₄, 2-ClC₆H₄; R³= Ph, 4-MeC₆H₄, 4-ClC₆H₄, etc.; R⁴ = OH] via a radical pathway was established for the first time. When 1,3-diphenyl-1H-pyrazol-5-amine was reacted with aryl thiols the corresponding 2,5-diphenyl-4-arylsulfanyl-pyrazol-3-amines I [R¹ = R² = Ph; R³ = 4-MeC₆H₄, 4-MeOC₆H₄, 4-BrC₆H₄; R⁴ = NH₂] were also obtained in moderate to good yields. The reaction worked smoothly under catalyst and solvent-free conditions to afford wide range of sulfenylated pyrazole derivatives in good to excellent yields. The thiyl free radical generated in situ, served as a single electron transfer medium for the present transformation. This reaction provided a new strategy for the formation of C-S bond.

Organic Chemistry Frontiers 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 C13H10O3, Application of 1-(2-Chlorophenyl)-3-methyl-5-pyrazolone.

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

Ma, Jing published the artcileElectrochemical-Induced C(sp³)-H Dehydrogenative Trimerization of Pyrazolones to Tripyrazolones, Computed Properties of 14580-22-4, the publication is European Journal of Organic Chemistry (2021), 2021(40), 5491-5496, database is CAplus.

The electrochem.-induced three-component C(sp³)-H dehydrogenative trimerization of pyrazolones to tripyrazolones with hydrogen evolution has been accomplished under the metal- and external-oxidant-free conditions. This protocol provides an efficient and eco-friendly method for the synthesis of tripyrazolones, which avoids the use of metals and stoichiometric chem. oxidants. A wide range of functional groups was tolerated to give selectively the desired products in high yields. Importantly, such an electrochem.-oxidation-induced dehydrogenative trimerization reaction could be easily scaled up with excellent efficiency.

European Journal of Organic Chemistry 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, Computed Properties of 14580-22-4.

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

Yang, Zhong-Tao published the artcileOrganocatalytic Enantioselective aza-Friedel-Crafts Reactions of Pyrazolinone Ketimines with Hydroxyindoles and Electron-Rich Phenols, Related Products of pyrazoles-derivatives, the publication is Advanced Synthesis & Catalysis (2018), 360(10), 2049-2054, database is CAplus.

A variety of enantioenriched indole derivatives substituted in the benzene ring were synthesized via an organocatalytic asym. aza-Friedel-Crafts reaction of pyrazolinone ketimines with hydroxyindoles. This reaction was also applicable to electron-rich phenols, yielding the desired products in high yields (up to 99%) and excellent stereo-selectivities (91-99% ee). Moreover, this method presents its potential in the synthesis of structurally novel indole-pyrazolinone conjugate derivatives

Advanced Synthesis & Catalysis 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 C12H23N3S, Related Products of pyrazoles-derivatives.

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

Zhu, Ye-Fu published the artcileSynthesis of pyrazolones and pyrazoles via Pd-catalyzed aerobic oxidative dehydrogenation, Formula: C10H9ClN2O, the publication is Tetrahedron Letters (2019), 60(17), 1202-1205, database is CAplus.

A novel, ligand free and easily accessible approach for the synthesis of pyrazolones I [R¹ = Me, t-Bu, Ph, etc.; R² = H, 4-Me, 2-Cl, etc.] and pyrazoles II [R³ = H, 4-Me, 3,4,5-tri-OMe; R⁴ = Me, CF₃; R⁵ = H, 4-Me, 4-SO₂NH₂, etc.] was developed via Pd-catalyzed oxidative dehydrogenation of phenylpyrazolidines/substituted hydrazones in the presence of anthradione (AMS) as a cocatalyst. This method can be utilized to a wide range of substrates, operates under mild reaction conditions and could give high yields.

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 C38H74Cl2N2O4, Formula: C10H9ClN2O.

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