5-amino-1-tert-butyl-3-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile | 180903-11-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-amino-1-tert-butyl-3-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile
• 英文别名: 5-amino-1-tert-butyl-3-(4-nitro-phenyl)-1H-pyrazole-4-carbonitrile；5-amino-1-tert-butyl-3-(4-nitrophenyl)pyrazole-4-carbonitrile
• CAS: 180903-11-1
• 化学式: C₁₄H₁₅N₅O₂
• 分子量: 285.305
• InChiKey: GCVPPELPFBITDX-UHFFFAOYSA-N

物化性质

• 沸点：
  522.4±50.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  21
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  113
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  5-amino-1-tert-butyl-3-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile 在 tris-(dibenzylideneacetone)dipalladium(0) 、 copper(l) iodide 、 hydrido(dimethylphosphinous acid-κP)[hydrogen bis(dimethylphosphinito-κP)]platinum(II) 、 氯化铵 、 caesium carbonate 、 4,5-双二苯基膦-9,9-二甲基氧杂蒽 、 锌 作用下， 以 1,4-二氧六环 、 N-甲基吡咯烷酮 、 甲醇 、 水 为溶剂， 反应 48.0h， 生成 3-(4-aminophenyl)-1-tert-butyl-5-[(6-cyanopyridin-2-yl)amino]-1H-pyrazole-4-carboxamide
  参考文献：
  名称：

  [EN] SULPHONAMIDE COMPOUNDS
  [FR] COMPOSÉS SULFONAMIDES

  摘要：

  该发明涉及式(I)化合物及其盐、溶剂合物、互变异构体、N-氧化物、立体异构体、多晶形态和/或前药的用途。还公开了利用式(I)化合物治疗坏死程序和/或抑制MLKL的方法。

  公开号：

  WO2021253095A1
• 作为产物：
  描述：

  2-<4-Nitro-benzoyl-malodinitril vom F:125grad 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 4.0h， 生成 5-amino-1-tert-butyl-3-(4-nitrophenyl)-1H-pyrazole-4-carbonitrile
  参考文献：
  名称：

  One-pot synthesis of tetrasubstituted pyrazoles—proof of regiochemistry

  摘要：

  1-Alkyl-5-amino-3-aryl-4-cyanopyrazoles, useful intermediates for fused heterocyclic systems, are synthesised by a one-pot three-step procedure from acid chlorides, malononitrile and alkylhydrazines, The regiochemistry of the hydrazine incorporation was proved in each case by X-ray crystallography and NMR spectroscopy.

  DOI：

  10.1039/p19960001545

文献信息

• Chemical compounds
  申请人：——

  公开号：US20040198986A1

  公开（公告）日：2004-10-07

  Pyrazole derivatives are described herein. The described invention also includes methods of making such pyrazole derivatives as well as methods of using the same in the treatment of diseases.

  本文描述了吡唑衍生物。所述发明还包括制备此类吡唑衍生物的方法以及在治疗疾病方面使用它们的方法。
• A small molecule inhibitor selective for a variant ATP-binding site of the chaperonin GroEL
  作者：Eli Chapman、George W. Farr、Krystyna Furtak、Arthur L. Horwich

  DOI：10.1016/j.bmcl.2008.12.015

  日期：2009.2

  The chaperonin GroEL is a megadalton-sized molecular machine that plays an essential role in the bacterial cell assisting protein folding to the native state through actions requiring ATP binding and hydrolysis. A combination of medicinal chemistry and genetics has been employed to generate an orthogonal pair, a small molecule that selectively inhibits ATPase activity of a GroEL ATP-binding pocket variant. An initial screen of kinase-directed inhibitors identified an active pyrazolo-pyrimidine scaffold that was iteratively modified and screened against a collective of GroEL nucleotide pocket variants to identify a cyclopentyl carboxamide derivative, EC3016, that specifically inhibits ATPase activity and protein folding by the GroEL mutant, I493C, involving a side chain positioned near the base of ATP. This orthogonal pair will enable in vitro studies of the action of ATP in triggering activation of GroEL-mediated protein folding and might enable further studies of GroEL action in vivo. The approach originated for studying kinases by Shokat and his colleagues may thus also be used to study large macromolecular machines. (C) 2008 Elsevier Ltd. All rights reserved.
• [EN] CHEMICAL COMPOUNDS<br/>[FR] COMPOSES CHIMIQUES
  申请人：——

  公开号：WO2003072541A3

  公开（公告）日：2004-04-22
• CHEMICAL COMPOUNDS
  申请人：SmithKline Beecham Corporation

  公开号：EP1436265A2

  公开（公告）日：2004-07-14
• EP1436265A4
  申请人：——

  公开号：EP1436265A4

  公开（公告）日：2004-12-15