1-(4-Carboxy-phenyl)-1H-pyrazole-3,5-dicarboxylic acid dimethyl ester | 604003-21-6

• 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-(4-Carboxy-phenyl)-1H-pyrazole-3,5-dicarboxylic acid dimethyl ester
• 英文别名: 4-(3,5-Bis(methoxycarbonyl)-1H-pyrazol-1-yl)benzoic acid；4-[3,5-bis(methoxycarbonyl)pyrazol-1-yl]benzoic acid
• CAS: 604003-21-6
• 化学式: C₁₄H₁₂N₂O₆
• 分子量: 304.259
• InChiKey: ITFBDQZFXQASTD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  22
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  108
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-肼基苯甲酸 、 dimethyl 2-pyrrolidino-4-oxo-2-pentenedioate 在 盐酸 作用下， 以 甲醇 为溶剂， 生成 1-(4-Carboxy-phenyl)-1H-pyrazole-3,5-dicarboxylic acid dimethyl ester
  参考文献：
  名称：

  Rapid synthesis of tetrahydro-4H-pyrazolo[1,5-a]diazepine-2-carboxylate

  摘要：

  Hydrazines condense with dimethyl 2-pyrrolidino-4-oxo-2-pentenedioate in the presence of aq. HCl to form N-substituted pyrazole-3,5-dicarboxylates 2. Complex bicyclic derivatives, such as pyrazolo-oxazine 3a, pyrazolo-oxazepine 3b, pyrazolopyrazine 4a, and pyrazolo-diazepine 4b, were generated using 2-hydrazinoethanol, 3-hydrazinopropanol, 2-hydrazinoethylamine, and 3-hydrazinopropylamine. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(03)01417-5

文献信息

• Rapid synthesis of tetrahydro-4H-pyrazolo[1,5-a]diazepine-2-carboxylate
  作者：Raymond J. Cvetovich、Brenda Pipik、Frederick W. Hartner、Edward J.J. Grabowski

  DOI：10.1016/s0040-4039(03)01417-5

  日期：2003.7

  Hydrazines condense with dimethyl 2-pyrrolidino-4-oxo-2-pentenedioate in the presence of aq. HCl to form N-substituted pyrazole-3,5-dicarboxylates 2. Complex bicyclic derivatives, such as pyrazolo-oxazine 3a, pyrazolo-oxazepine 3b, pyrazolopyrazine 4a, and pyrazolo-diazepine 4b, were generated using 2-hydrazinoethanol, 3-hydrazinopropanol, 2-hydrazinoethylamine, and 3-hydrazinopropylamine. (C) 2003 Elsevier Ltd. All rights reserved.