5-Methyl-3-nitro-1-phenylpyrazol | 38581-18-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-Methyl-3-nitro-1-phenylpyrazol
• 英文别名: 5-methyl-3-nitro-1-phenyl-1H-pyrazole；1H-Pyrazole, 5-methyl-3-nitro-1-phenyl-；5-methyl-3-nitro-1-phenylpyrazole
• CAS: 38581-18-9
• 化学式: C₁₀H₉N₃O₂
• 分子量: 203.2
• InChiKey: VRIXLXJLZPYWIL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  15
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  63.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  对甲苯磺酸盐二溴苯基碘 、 5-甲基-3-硝基-1H-吡唑 在 copper(l) iodide 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 乙腈 为溶剂， 以85%的产率得到5-Methyl-3-nitro-1-phenylpyrazol
  参考文献：
  名称：

  Regioselective N-arylation of nitroazoles. Determination of the structure of N-arylnitro-azoles on the basis of NMR spectroscopic data and quantum-chemical calculations

  摘要：

  The N-arylation of a series of nitroazoles has been studied with the aid of diaryliodonium salts in the presence of CuI under the action of microwave radiation. It was found that alkylation proceeds regioselectively in each actual case with the formation of one of two possible isomers. The correct structure of the N-arylation products was established on the basis of NMR spectroscopy.

  DOI：

  10.1007/s10593-011-0718-z

文献信息

• Regioselective N-arylation of nitroazoles. Determination of the structure of N-arylnitro-azoles on the basis of NMR spectroscopic data and quantum-chemical calculations
  作者：V. A. Chertkov、A. K. Shestakova、D. V. Davydov

  DOI：10.1007/s10593-011-0718-z

  日期：2011.4

  The N-arylation of a series of nitroazoles has been studied with the aid of diaryliodonium salts in the presence of CuI under the action of microwave radiation. It was found that alkylation proceeds regioselectively in each actual case with the formation of one of two possible isomers. The correct structure of the N-arylation products was established on the basis of NMR spectroscopy.