methyl (4Z)-4-(2-phenylhydrazono)-3,4-dihydro-2H-pyrrole-5-carboxylate | 1597450-13-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl (4Z)-4-(2-phenylhydrazono)-3,4-dihydro-2H-pyrrole-5-carboxylate
• 英文别名: Methyl (4z)-4-(2-phenylhydrazono)-3,4-dihydro-2h-pyrrole-5-carboxylate；methyl (4Z)-4-(phenylhydrazinylidene)-2,3-dihydropyrrole-5-carboxylate
• CAS: 1597450-13-9
• 化学式: C₁₂H₁₃N₃O₂
• 分子量: 231.254
• InChiKey: OMXHFYIZZYEEJW-GDNBJRDFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  63
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1-甲基-4-哌啶酮-3-羧酸甲酯 、 苯肼 以 甲醇 、 异丙醇 为溶剂， 生成 bis(5-methyl-2-phenyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridin-3-one-3-yl)methane 、 3a,5-dimethyl-2-phenyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridin-3-one 、 (3Z)-1-methyl-3-(2-phenylhydrazinylidene)pyrrolidin-2-one 、 methyl (4Z)-4-(2-phenylhydrazono)-3,4-dihydro-2H-pyrrole-5-carboxylate 、 5-methyl-2-phenyl-3,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
  参考文献：
  名称：

  Tautomerism of Aza cycles: IV. Tautomeric structure of 4,5-dihydropyrazol-5-one annelated on bond C3-C4 with piperidine cycle, and its three hydrochlorides

  摘要：

  5-Methyl-2-phenyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridin-3-one has been synthesized and shown to exist in crystal as zwitterionic structure with the proton localized on the nitrogen atom in the piperidine ring and negative charge delocalized over the pyrazololate fragment. The structure of 2: 1, 1: 2, and 2: 3 hydrochlorides derived from the title compound has been determined by X-ray analysis.

  DOI：

  10.1134/s1070363214030219

文献信息

• Tautomerism of Aza cycles: IV. Tautomeric structure of 4,5-dihydropyrazol-5-one annelated on bond C3-C4 with piperidine cycle, and its three hydrochlorides
  作者：B. I. Buzykin、A. T. Gubaidullin、V. N. Nabiullin、A. F. Saifina

  DOI：10.1134/s1070363214030219

  日期：2014.3

  5-Methyl-2-phenyl-3,3a,4,5,6,7-hexahydro-2H-pyrazolo[4,3-c]pyridin-3-one has been synthesized and shown to exist in crystal as zwitterionic structure with the proton localized on the nitrogen atom in the piperidine ring and negative charge delocalized over the pyrazololate fragment. The structure of 2: 1, 1: 2, and 2: 3 hydrochlorides derived from the title compound has been determined by X-ray analysis.