1-phenyl-3-methyl-4-((4-methylphenyl)hydrazono)pyrazol-5-one | 16335-61-8

• 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: 1-phenyl-3-methyl-4-((4-methylphenyl)hydrazono)pyrazol-5-one
• 英文别名: 1-phenyl-3-methyl-4-paramethylphenylazopyrazol-5-one；5-methyl-4-[(4-methylphenyl)hydrazinylidene]-2-phenylpyrazol-3-one
• CAS: 16335-61-8
• 化学式: C₁₇H₁₆N₄O
• 分子量: 292.34
• InChiKey: BLUQANQXLGWIGM-UHFFFAOYSA-N

物化性质

• 熔点：
  158 °C(Solv: ethanol (64-17-5))
• 沸点：
  421.6±38.0 °C(Predicted)
• 密度：
  1.21±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.19
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  57.06
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1-phenyl-3-methyl-4-((4-methylphenyl)hydrazono)pyrazol-5-one 、 palladium diacetate 以 甲醇 、 丙酮 为溶剂， 反应 1.0h， 以80%的产率得到
  参考文献：
  名称：

  cis- and trans-planar four-coordinated palladium(II) azo-5-pyrazolone (thione) complexes with N2O2- and N2S2-ligand environment: Synthesis and structure

  摘要：

  Three novel palladium(II) azo complexes (I-III), whose compositions and structures were established from C, H, N, S elemental analysis and IR and H-1 NMR spectroscopy, were synthesized by boiling palladium(II) acetate and some pyrazolazo derivatives, namely, 2-iso-propyl(phenyl)-3-methyl-4-[(4-meth-ylphenyl)diazenyl]-1H-pyrazol-5-one and 1-iso-propyl-3-methyl-4-[(4-methylphenyl)diazenyl]-1H-pyrazol-5-thione (HL(a-c)) in an acetone/methanol (1: 1) mixture. X-ray diffraction analysis was performed for complexes I and III. Complex I with an N2O2-ligand environment was established to have a trans-planar configuration for the PdN2O2 chelate ring, while the formation of the cis-planar structure by the PdN2S2 chelate ring was typical for complex III.

  DOI：

  10.1134/s0036023615120062
• 作为产物：
  描述：

  乙烷,三氯氟- 在 盐酸 、 sodium acetate 、 溶剂黄146 、 sodium nitrite 作用下， 生成 1-phenyl-3-methyl-4-((4-methylphenyl)hydrazono)pyrazol-5-one
  参考文献：
  名称：

  Singh, Vipin Kumar, Indian Journal of Heterocyclic Chemistry, 2014, vol. 23, # 4, p. 429 - 432

  摘要：

  DOI：

文献信息

• Copper(II) complex compounds with 1-phenyl-3-methyl-4-azopyrazol-5-one derivatives. The crystal and molecular structure of Cu(C17H15N4O)2 · 0.222H2O
  作者：O. V. Koval’chukova、I. N. Polyakova、V. S. Sergienko、S. B. Strashnova、O. V. Volyanskii、O. V. Korolev

  DOI：10.1134/s1070328412060061

  日期：2012.7

  Seven new copper(II) complexes with 1-phenyl-3-methyl-4-azopyrazol-5-one were synthesized and isolated in the crystalline state. The crystal and molecular structure of the complex Cu(C17H15N4O)2 · 0.222H2O was studied by X-ray diffraction. The organic ligand is coordinated to copper in the anionic form in the bidentate chelating mode through the oxygen atom of the pyrazolone moiety and one nitrogen

  合成了七个新的具有1-苯基-3-甲基-4-偶氮吡唑-5-酮的铜（II）配合物，并以结晶状态分离。通过X射线衍射研究了Cu（C 17 H 15 N 4 O）2 ·0.222H 2 O配合物的晶体和分子结构。有机配体通过吡唑啉酮部分的氧原子和偶氮基团的一个氮原子以双齿螯合方式与阴离子形式的铜配位。作为第一近似，铜（II）配位多面体（CP）是四面体扭曲的正方形。铜CP通过与邻近分子的吡唑氮的Cu theN（1）接触（3.072Å）完成为扩展的四角锥（4 + 1）。