2-[5-(4-chlorophenyl)-3-methyl-1H-pyrazol-1-yl] acetic acid hydrazide | 1322724-40-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-[5-(4-chlorophenyl)-3-methyl-1H-pyrazol-1-yl] acetic acid hydrazide
• CAS: 1322724-40-2
• 化学式: C₁₂H₁₃ClN₄O
• 分子量: 264.714
• InChiKey: WXJUJZWDKUCDOR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 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：
  0.17
• 拓扑面积：
  72.94
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2-[5-(4-chlorophenyl)-3-methyl-1H-pyrazol-1-yl] acetic acid hydrazide 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 13.0h， 生成 5-[5-(4-chlorophenyl)-3-methyl-1H-pyrazol-1-ylmethyl]-4-phenyl-2H-1,2,4-triazole-3-thione
  参考文献：
  名称：

  Synthesis and anti-inflammatory activity of some pyrazole derivatives

  摘要：

  A novel series of pyrazoles containing benzenesulfonamides, 1,3,4-oxadiazole-2-thiones, 4-substituted-1,2,4-triazole-3-thiones, and 2-substituted-1,3,4-thiadiazoles has been synthesized. Anti-inflammatory activity of some synthesized compounds was evaluated in vivo utilizing a standard acute carrageenan-induced paw edema method. The most active anti-inflammatory agents 3, 8f, and 10f were evaluated for ulcerogenic liability in rats compared to indomethacin and celecoxib as reference standards. Molecular modeling studies were initiated herein to validate the attained pharmacological data and provide understandable evidence for the observed anti-inflammatory behavior.

  DOI：

  10.1007/s00044-011-9691-4
• 作为产物：
  描述：

  [5-(4-chloro-phenyl)-3-methyl-pyrazol-1-yl]-acetic acid ethyl ester 在 hydrazine hydrate 作用下， 以 乙醇 为溶剂， 反应 3.0h， 以85%的产率得到2-[5-(4-chlorophenyl)-3-methyl-1H-pyrazol-1-yl] acetic acid hydrazide
  参考文献：
  名称：

  Design, synthesis, biological evaluation, and computational studies of novel thiazolo-pyrazole hybrids as promising selective COX-2 inhibitors: Implementation of apoptotic genes expression for ulcerogenic liability assessment

  摘要：

  DOI：

  10.1016/j.bioorg.2021.104883