1-(3-chloro-4-(chlorocarbonyl)phenyl)-1H-pyrazole-3-carbonyl chloride | 955402-75-2

• 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-(3-chloro-4-(chlorocarbonyl)phenyl)-1H-pyrazole-3-carbonyl chloride
• CAS: 955402-75-2
• 化学式: C₁₁H₅Cl₃N₂O₂
• 分子量: 303.532
• InChiKey: JQZNOEBWRRJKEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.28
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  51.96
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  甲醇 、 1-(3-chloro-4-(chlorocarbonyl)phenyl)-1H-pyrazole-3-carbonyl chloride 、 10,11-二氢-5H-苯并[E]吡咯并[1,2-a][1,4]二氮杂卓 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 methyl 2-chloro-4-[3-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)-1H-pyrazol-1-yl]benzoate 、 methyl 1-[3-chloro4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)phenyl]-1H-pyrazole-3-carboxylate
  参考文献：
  名称：

  Identification and synthesis of major metabolites of Vasopressin V2-receptor agonist WAY-151932, and antagonist, Lixivaptan®

  摘要：

  Small molecule agonists and antagonists of the V-2-vasopressin receptor have been discovered and have undergone clinical trials. In conjunction with these discovery programs, the synthesis and biological testing of various metabolites associated with these clinical targets were actively pursued. We now report the results of our synthetic efforts and the corresponding biological data generated for several of the metabolites of WAY-151932 and CL-347985 (Lixivaptan (R)). (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.08.053
• 作为产物：
  描述：

  1-(4-carboxy-3-chlorophenyl)-1H-pyrazole-3-carboxylic acid 在 草酰氯 、 N,N-二甲基甲酰胺 作用下， 以 二氯甲烷 为溶剂， 生成 1-(3-chloro-4-(chlorocarbonyl)phenyl)-1H-pyrazole-3-carbonyl chloride
  参考文献：
  名称：

  Identification and synthesis of major metabolites of Vasopressin V2-receptor agonist WAY-151932, and antagonist, Lixivaptan®

  摘要：

  Small molecule agonists and antagonists of the V-2-vasopressin receptor have been discovered and have undergone clinical trials. In conjunction with these discovery programs, the synthesis and biological testing of various metabolites associated with these clinical targets were actively pursued. We now report the results of our synthetic efforts and the corresponding biological data generated for several of the metabolites of WAY-151932 and CL-347985 (Lixivaptan (R)). (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.08.053