1-(3-Hydroxy-propyl)-1H-pyrazole-3,5-dicarboxylic acid 3-methyl ester | 604003-30-7

• 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-Hydroxy-propyl)-1H-pyrazole-3,5-dicarboxylic acid 3-methyl ester
• 英文别名: 2-(3-Hydroxypropyl)-5-methoxycarbonylpyrazole-3-carboxylic acid
• CAS: 604003-30-7
• 化学式: C₉H₁₂N₂O₅
• 分子量: 228.205
• InChiKey: MQDDSJLPMUCWDG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  16
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  102
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-(3-Hydroxy-propyl)-1H-pyrazole-3,5-dicarboxylic acid 3-methyl ester 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 生成 4-Oxo-7,8-dihydro-4H,6H-5-oxa-1,8a-diaza-azulene-2-carboxylic acid methyl 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
• 作为产物：
  描述：

  1-(3-Hydroxy-propyl)-1H-pyrazole-3,5-dicarboxylic acid dimethyl ester 在 氢氧化钾 作用下， 以 四氢呋喃 为溶剂， 生成 1-(3-Hydroxy-propyl)-1H-pyrazole-3,5-dicarboxylic acid 3-methyl 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