4-[(4-bromo-phenylimino)-p-tolyl-methyl]-5-methyl-2-p-tolyl-2,4-dihydro-pyrazol-3-one | 1287234-42-7

• 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: 4-[(4-bromo-phenylimino)-p-tolyl-methyl]-5-methyl-2-p-tolyl-2,4-dihydro-pyrazol-3-one
• CAS: 1287234-42-7
• 化学式: C₂₅H₂₂BrN₃O
• 分子量: 460.373
• InChiKey: XWCDRCDMJUSYSN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.23
• 重原子数：
  30.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  45.03
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为产物：
  描述：

  (5-methyl-4-(4-methylbenzoyl)-2-p-tolyl-2,4-dihydropyrazol-3-one) 、 4-溴苯胺 反应 6.0h， 生成 4-[(4-bromo-phenylimino)-p-tolyl-methyl]-5-methyl-2-p-tolyl-2,4-dihydro-pyrazol-3-one
  参考文献：
  名称：

  Synthesis, characterization and crystal structure of some bidentate heterocyclic Schiff base ligands of 4-toluoyl pyrazolones and its mononuclear Cu(II) complexes

  摘要：

  We depict the synthesis of a new set of six bidentate heterocyclic Schiff base ligands, formed by the condensation of three different 4-toluoyl pyrazolones with various aromatic amines in ethanolic medium. All of these ligands have been characterized on the basis of elemental analysis, IR, H-1 NMR, C-13 NMR and Mass spectral data. The molecular geometries of three of these ligands have been determined by single crystal X-ray study. It reveals that these ligands exist in amine-one tautomeric form in the solid state. The reaction of these ligands with copper(II) resulted in the formation of mononuclear complexes having the general composition [CuL2(H2O)(2)] with two water molecules at axial positions. These complexes have been characterized on the basis of elemental analysis, Cu-estimation, molar conductivity, magnetic measurements, IR, UV-Visible, FAB-Mass, TG-DTA-DSC data, cyclic voltametric measurements and ESR spectral studies. ESR spectra and magnetic susceptibility measurements indicates distorted octahedral stereochemistry of Cu(II) complexes, while non-electrolytic behaviour of complexes indicates the absence of counter ion. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.01.024