1-(2-Nitrophenyl)-4-(4-chlorophenyl)-5-aminopyrazole | 30885-23-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(2-Nitrophenyl)-4-(4-chlorophenyl)-5-aminopyrazole
• 英文别名: 4-(4-chloro-phenyl)-2-(2-nitro-phenyl)-2H-pyrazol-3-ylamine；5-Amino-1-(o-nitrophenyl)-4-(p-chlorphenyl)-pyrazol；4-(4-Chlorophenyl)-2-(2-nitrophenyl)pyrazol-3-amine
• CAS: 30885-23-5
• 化学式: C₁₅H₁₁ClN₄O₂
• 分子量: 314.731
• InChiKey: RZZZDIQSOYQPKE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  89.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(2-Nitrophenyl)-4-(4-chlorophenyl)-5-aminopyrazole 在 sodium hydroxide 、 水 作用下， 以 二乙二醇二甲醚 为溶剂， 以70%的产率得到3-(4-Chlorophenyl)pyrazolo[5,1-c][1,2,4]benzotriazine 5-oxide
  参考文献：
  名称：

  Benzodiazepine receptor ligands

  摘要：

  A new series of 2- and/or 3-substituted pyrazolo[5,1-c][1,2,4]benzotriazine 5-oxides and their 8-chloro derivatives were synthesized, and their benzodiazepine receptor (BZR) affinities were evaluated in vitro in comparison to lead compound 3-ethoxycarbonyl-8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-5-oxide (29) [1,2]. None of the new compounds showed significant affinity for BZR. On the basis of a pharmacophore/receptor model suggested for lead compound 29, some hypotheses to explain the inactivity of new derivatives are discussed. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(99)00044-0
• 作为产物：
  描述：

  2-硝基苯肼 、 2-(4-氯苯基)-2-氰基乙醛 在 盐酸 、 水 作用下， 以 乙醇 为溶剂， 反应 60.0h， 以80%的产率得到1-(2-Nitrophenyl)-4-(4-chlorophenyl)-5-aminopyrazole
  参考文献：
  名称：

  Benzodiazepine receptor ligands

  摘要：

  A new series of 2- and/or 3-substituted pyrazolo[5,1-c][1,2,4]benzotriazine 5-oxides and their 8-chloro derivatives were synthesized, and their benzodiazepine receptor (BZR) affinities were evaluated in vitro in comparison to lead compound 3-ethoxycarbonyl-8-chloropyrazolo[5,1-c][1,2,4]benzotriazine-5-oxide (29) [1,2]. None of the new compounds showed significant affinity for BZR. On the basis of a pharmacophore/receptor model suggested for lead compound 29, some hypotheses to explain the inactivity of new derivatives are discussed. (C) 1999 Elsevier Science S.A. All rights reserved.

  DOI：

  10.1016/s0014-827x(99)00044-0