4-(3-amino-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-3-ethoxycarbonyl-3,4-dihydrocoumarin | 1242189-27-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 新黄酮类化合物
• 英文名称: 4-(3-amino-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-3-ethoxycarbonyl-3,4-dihydrocoumarin
• 英文别名: ethyl 4-(3-amino-5-oxo-1,4-dihydropyrazol-4-yl)-2-oxo-3,4-dihydrochromene-3-carboxylate
• CAS: 1242189-27-0
• 化学式: C₁₅H₁₅N₃O₅
• 分子量: 317.301
• InChiKey: NVMZDHVGVRDUGO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  120
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  香豆素-3-羧酸乙酯 、 3-氨基-5-羟基吡唑 在 哌啶 作用下， 以 甲醇 为溶剂， 反应 24.0h， 以69%的产率得到4-(3-amino-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)-3-ethoxycarbonyl-3,4-dihydrocoumarin
  参考文献：
  名称：

  Transformations of coumarins accompanied by intermediate opening and recyclization of the lactone ring 3.* Study of the reactions of 3-ethoxy-carbonylcoumarins with cyanoacetyl-hydrazines by NMR spectroscopy

  摘要：

  The reaction of 3-ethoxycarbonylcoumarin with derivatives of cyanoacetylhydrazine directly in the sample tube of the NMR spectrometer was investigated by (1)H NMR spectroscopy. The structure of the components of the reaction mixtures was established, and their relative concentrations at the various stages of the reaction were estimated. The sequence of processes occurring in the reactions was analyzed. Both the general characteristics and the differences in the course of the reaction with cyanoacetylhydrazine or its N-isopropylidene derivative as second component were established.

  DOI：

  10.1007/s10593-010-0467-4