2-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-ylimino)-2-(4-nitro-phenyl)acetonitrile | 1196147-07-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-ylimino)-2-(4-nitro-phenyl)acetonitrile
• 英文别名: DOPNA；2-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1h-pyrazol-4-ylimino)-2-(4-nitrophenyl)acetonitrile；N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-nitrobenzenecarboximidoyl cyanide
• CAS: 1196147-07-5
• 化学式: C₁₉H₁₅N₅O₃
• 分子量: 361.36
• InChiKey: KSGYBOZXUPLOJS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  106
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  2,3-二甲基-4-亚硝基-1-苯基-3-吡唑啉-5-酮 、 对硝基苯乙腈 在 哌啶 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以90%的产率得到2-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-ylimino)-2-(4-nitro-phenyl)acetonitrile
  参考文献：
  名称：

  Spectroscopic analysis of 2-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-ylimino)-2-(4-nitro-phenyl) acetonitrile

  摘要：

  The optimized geometry and vibrational frequencies of 2-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-ylimino)-2-(4-nitro-phenyl) acetonitrile (DOPNA) were obtained by ab initio DFT/B3LYP level with complete relaxation in the potential energy surface using 6-31G and 6-311G basis sets. The Fourier-transform infrared (FT-IR) spectrum of DOPNA has been recorded in the region 4000-400 cm(-1). The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR spectrum. The calculated frequencies are in comparable agreement with the experimental frequencies. The calculated energy span between the HOMO and the LUMO of DOPNA is 2.94 and 2.87 eV by B3LYP/6-31G and B3LYP/6-311G, respectively. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.03.044