4-(2-(1,5-dimethyl-3-oxo-2-phenylpyrazolidinyl)hydrazono)-3-methyl-1-phenylpyrazol-5-one | 79067-22-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-(2-(1,5-dimethyl-3-oxo-2-phenylpyrazolidinyl)hydrazono)-3-methyl-1-phenylpyrazol-5-one
• 英文别名: 1,5-dimethyl-4-[2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4Hpyrazol-4-ylidene)hydrazinyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one；1,5,5'-trimethyl-2,2'-diphenyl-1,2,1',2'-tetrahydro-4,4'-diazenediyl-bis pyrazol-3-one；1,5-dimethyl-4-[2-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)hydrazinyl]-2-phenylpyrazol-3-one
• CAS: 79067-22-4
• 化学式: C₂₁H₂₀N₆O₂
• 分子量: 388.429
• InChiKey: HMNXNGWUPDNOGA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.68
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  83.99
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  4-(2-(1,5-dimethyl-3-oxo-2-phenylpyrazolidinyl)hydrazono)-3-methyl-1-phenylpyrazol-5-one 在 copper(II) chloride 作用下， 以 乙醇 、 水 为溶剂， 反应 0.33h， 生成 copper;(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino]azanide;chloride
  参考文献：
  名称：

  Synthesis and characterization of a series of novel metal complexes of N-heterocyclic azo-colorants derived from 4-azo-pyrazol-5-one

  摘要：

  A series of novel metal complexes of Cu(II), Co(II), Ni(II), and Zn(II) with three N-heterocyclic derivatives of 4-azo-pyrazol-5-one were isolated and identified by FT IR, 1H NMR, ESR, and UV-Vis spectroscopy. The crystallographic data for a sodium salt as well as Co(II) and Cu(II) complexes were obtained. Formation constants of the complexes in ethanol aqueous solutions were calculated. Structures of yet unstudied metal complexes were proposed based on quantum-chemical modeling at the DFT/B3LYP level. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2016.09.047
• 作为产物：
  描述：

  4-氨基安替比林 以 乙醇 为溶剂， 反应 5.0h， 生成 4-(2-(1,5-dimethyl-3-oxo-2-phenylpyrazolidinyl)hydrazono)-3-methyl-1-phenylpyrazol-5-one
  参考文献：
  名称：

  Metwally, Mohamed Abbas; Amer, Fathy A., Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1983, vol. 22, # 3, p. 316 - 318

  摘要：

  DOI：

文献信息

• Synthesis, Molecular Structure, and Spectral Characteristics of Lead(II) Complexes with 1,5-Dimethyl-4-[2-(3-methyl-5-oxo-1-phenyl-1,5-dihydro-4H-pyrazol-4-ylidene)hydrazinyl]-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
  作者：T. N. A. Vu、A. N. Utenyshev、N. A. Polyanskaya、V. A. Nguyen、O. V. Kovalchukova

  DOI：10.1134/s1070363220110171

  日期：2020.11

  compound has been isolated in the crystalline state and its spectral characteristics have been determined. As per X-ray diffraction analysis data, it is a cocrystallizate of the Pb2L2(OH)2·(H2O)2 binuclear complex and the PbLNO3 dimeric associate. According to the simulation using the Bader method, the lead cations both in the binuclear structure and in the dimeric associate have not interacted.

  摘要 Pb（II）阳离子与1,5-二甲基-4- [2-（3-甲基-5-氧代-1-苯基-1,5-二氢-4 H-吡唑-4-亚甲基）肼基]-形成配合物在乙醇水溶液中的2-苯基-1,2-二氢-3 H-吡唑-3-酮（HL）。已分离出处于结晶状态的C 42 H 41 N 13 O 9 Pb 2化合物，并确定了其光谱特性。根据X射线衍射分析数据，是Pb 2 L 2（OH）2 ·（H 2 O）2双核络合物和PbLNO 3的共结晶物。二聚体缔合体。根据使用Bader方法的模拟，双核结构和二聚体缔合体中的铅阳离子都没有相互作用。
• Complexes of d metals with 4-(2-(1,5-dimethyl-3-oxo-2-phenylpyrazolidinyl)hydrazono)-3-methyl-1-phenylpyrazol-5-one. Crystal and molecular structure of C21H20N6O2
  作者：O. V. Kovalchukova、Nguyen Van、I. N. Polyakova、S. B. Strashnova、V. S. Sergienko、P. V. Strashnov

  DOI：10.1134/s0036023614120122

  日期：2015.1

  Nine new complexes of d metals with 4-(2-(1,5-dimethyl-3-oxo-2-phenylpyrazolidinyl)hydrazono)-3-methyl-1-phenylpyrazol-5-one (HL) were synthesized and isolated in the crystalline state. The crystal and molecular structure of the ligand was determined by X-ray diffraction. The complexation of HL in ethanol solutions was studied, the composition of the complexes was determined spectrophotometrically, and their formation constants were calculated. The electronic structure of HL and metal complexes with the Ni2+ cation was studied by quantum-chemical modeling methods, and their structures were proposed.