(2E)-3-(3-ethoxycarbonyl-1-phenyl-1H-pyrazol-4-yl)propenoyl chloride | 1193086-51-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: (2E)-3-(3-ethoxycarbonyl-1-phenyl-1H-pyrazol-4-yl)propenoyl chloride
• 英文别名: ethyl 4-[(E)-3-chloro-3-oxoprop-1-enyl]-1-phenylpyrazole-3-carboxylate
• CAS: 1193086-51-9
• 化学式: C₁₅H₁₃ClN₂O₃
• 分子量: 304.733
• InChiKey: SUFGMFKSOLEYLV-CMDGGOBGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  61.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-苯基四氮唑 、 (2E)-3-(3-ethoxycarbonyl-1-phenyl-1H-pyrazol-4-yl)propenoyl chloride 在 吡啶 作用下， 反应 2.0h， 以78%的产率得到ethyl 1-phenyl-4-[(E)-2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethenyl]-1H-pyrazole-3-carboxylate
  参考文献：
  名称：

  Synthesis and reactions of 3-(3-ethoxycarbonyl-1-phenyl-1H-pyrazol-4-yl)propenic acid

  摘要：

  The reaction of ethyl 4-formyl-1-phenyl-1H-pyrazole-3-carboxylate with the malonic acid led to the formation (2E)-3-(3-ethoxycarbonyl-1-phenyl-1H-pyrazol-4-yl)propenic acid. In reactions of this acid chloride with 4-amino-5-aryl(hetaryl)-4H-1,2,4-triazole-3-thiols were obtained ethyl 4-[(E)-2-{3-aryl(hetaryl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethenyl]-1-phenyl-1H-pyrazoe-3-carboxylates, with 5-aryltetrazoles, ethyl 4-[(E)-2-(5-aryl-1,3,4-oxadiazol-2-yl)-ethenyl]-1-phenyl-1H-pyrazole-3-carboxylates, with 1-(2-hydroxy-3,5-dimethylphenyl) followed by the Baker-Venkataraman rearrangement and the cyclization, ethyl 4-[(E)-2-(6,8-dimethyl-4-oxo-4Hchromen-2-yl)ethenyl]-1-phenyl-1H-pyrazole-3-carboxylate.

  DOI：

  10.1134/s107042800905011x
• 作为产物：
  描述：

  (2E)-3-(3-ethoxycarbonyl-1-phenyl-1H-pyrazol-4-yl)propenic acid 在 氯化亚砜 作用下， 以 苯 为溶剂， 反应 1.0h， 以96%的产率得到(2E)-3-(3-ethoxycarbonyl-1-phenyl-1H-pyrazol-4-yl)propenoyl chloride
  参考文献：
  名称：

  Synthesis and reactions of 3-(3-ethoxycarbonyl-1-phenyl-1H-pyrazol-4-yl)propenic acid

  摘要：

  The reaction of ethyl 4-formyl-1-phenyl-1H-pyrazole-3-carboxylate with the malonic acid led to the formation (2E)-3-(3-ethoxycarbonyl-1-phenyl-1H-pyrazol-4-yl)propenic acid. In reactions of this acid chloride with 4-amino-5-aryl(hetaryl)-4H-1,2,4-triazole-3-thiols were obtained ethyl 4-[(E)-2-{3-aryl(hetaryl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethenyl]-1-phenyl-1H-pyrazoe-3-carboxylates, with 5-aryltetrazoles, ethyl 4-[(E)-2-(5-aryl-1,3,4-oxadiazol-2-yl)-ethenyl]-1-phenyl-1H-pyrazole-3-carboxylates, with 1-(2-hydroxy-3,5-dimethylphenyl) followed by the Baker-Venkataraman rearrangement and the cyclization, ethyl 4-[(E)-2-(6,8-dimethyl-4-oxo-4Hchromen-2-yl)ethenyl]-1-phenyl-1H-pyrazole-3-carboxylate.

  DOI：

  10.1134/s107042800905011x