4-formyl-3-methyl-1-phenylpyrazol-5-one quinolin-2-ylhydrazone | 358283-14-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 4-formyl-3-methyl-1-phenylpyrazol-5-one quinolin-2-ylhydrazone
• CAS: 358283-14-4
• 化学式: C₂₀H₁₇N₅O
• 分子量: 343.388
• InChiKey: ZQSZAZYUPLURRL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.67
• 重原子数：
  26.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  69.95
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  乙醇 、 4-formyl-3-methyl-1-phenylpyrazol-5-one quinolin-2-ylhydrazone 、 copper(II) perchlorate 以 甲醇 为溶剂， 反应 1.0h， 以35%的产率得到
  参考文献：
  名称：

  Polymeric copper(II) complexes with 4-formyl-3-methyl-1-phenylpyrazol-5-one hetarylhydrazones: Synthesis and crystal structures

  摘要：

  4-Formyl-3-methyl-1-phenylpyrazol-5-one quinolin-2-yl-(H2L1) and benzothiazol-2-ylhydrazones (H2L2) were synthesized and studied. Quantum-chemical modeling of possible tautomers of the hydrazones was performed. Copper(II) complexes of the general formula [Cu(HL)(ROH)]Y (R = CH3, C2H5; Y=NO3, ClO4) were obtained and examined by IR and EPR spectroscopy, magnetochemistry, and X-ray diffraction. Additional coordination through the N atom of the pyrazole ring enables the complex molecules to form zigzag polymer chains linked by intermolecular hydrogen bonds.

  DOI：

  10.1134/s1070328413110079
• 作为产物：
  描述：

  2-肼喹啉 、 3-甲基-5-氧代-1-苯基-4H-吡唑-4-甲醛 以 乙醇 为溶剂， 以68%的产率得到4-formyl-3-methyl-1-phenylpyrazol-5-one quinolin-2-ylhydrazone
  参考文献：
  名称：

  Polymeric copper(II) complexes with 4-formyl-3-methyl-1-phenylpyrazol-5-one hetarylhydrazones: Synthesis and crystal structures

  摘要：

  4-Formyl-3-methyl-1-phenylpyrazol-5-one quinolin-2-yl-(H2L1) and benzothiazol-2-ylhydrazones (H2L2) were synthesized and studied. Quantum-chemical modeling of possible tautomers of the hydrazones was performed. Copper(II) complexes of the general formula [Cu(HL)(ROH)]Y (R = CH3, C2H5; Y=NO3, ClO4) were obtained and examined by IR and EPR spectroscopy, magnetochemistry, and X-ray diffraction. Additional coordination through the N atom of the pyrazole ring enables the complex molecules to form zigzag polymer chains linked by intermolecular hydrogen bonds.

  DOI：

  10.1134/s1070328413110079