methanol compound with 3-methyl-5-phenyl-1H-pyrazole and picric acid (1:1:1) | 1392829-73-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: methanol compound with 3-methyl-5-phenyl-1H-pyrazole and picric acid (1:1:1)
• CAS: 1392829-73-0
• 化学式: CH₄O*C₆H₃N₃O₇*C₁₀H₁₀N₂
• 分子量: 419.351
• InChiKey: UTWVKYYIGQVENK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.11
• 重原子数：
  30.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  198.56
• 氢给体数：
  3.0
• 氢受体数：
  9.0

反应信息

• 作为产物：
  描述：

  苦味酸 、 甲醇 、 3-甲基-5-苯基-1H-吡唑 反应 6.0h， 以71.8%的产率得到methanol compound with 3-methyl-5-phenyl-1H-pyrazole and picric acid (1:1:1)
  参考文献：
  名称：

  Supramolecular architecture of picric acid and pyrazoles: syntheses, structural, computational and thermal studies

  摘要：

  The salts comprised of picric acid [(OH)(NO2)(3)C6H2] and different ditopic pyrazoles Pz(R1,R2) H (where R-1 = R-2 = H for 1, R-1 = R-2 = Me for 2, R-1 = Ph, R-2 = Me for 3) and 3,3',5,5'-tetramethyl-4,4'-bipyrazole (Me(4)bpz) 4 are reported. Due to presence of different substituents on pyrazole, each salt contains infinite three-dimensional structure held together by primary N-H center dot center dot center dot O, O-H center dot center dot center dot N, O-H center dot center dot center dot O hydrogen bonds and secondary C-H center dot center dot center dot O interactions. The structure and harmonic vibration frequencies of the complexes were calculated in terms of the density functional theory. The orientation of molecule remains same in both the solid phase and the gaseous phase. The thermal decomposition of these salts was studied by thermogravimetry and differential thermogravimetric analysis. Kinetic parameters were evaluated using model-fitting and isoconversional methods.

  DOI：

  10.1080/10610278.2012.655276