Cu(3-amino-4-acetyl-5-methylpyrazole)Cl2 | 138954-17-3

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Cu(3-amino-4-acetyl-5-methylpyrazole)Cl2
• 英文别名: dichlorobis(4-acetyl-3-amino-5-methylpyrazole)copper(II)；1-(3-amino-5-methyl-1H-pyrazol-4-yl)ethanone;dichlorocopper
• CAS: 138954-17-3
• 化学式: C₁₂H₁₈Cl₂CuN₆O₂
• 分子量: 412.766
• InChiKey: YFXMXAXAIBGKFL-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  2.38
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  144
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  copper(II) choride dihydrate 、 1-(3-氨基-5-甲基-1H-吡唑-4-基)-乙酮 以 乙醇 为溶剂， 以45%的产率得到Cu(3-amino-4-acetyl-5-methylpyrazole)Cl2
  参考文献：
  名称：

  Metal complexes with pyrazole-derived ligands Part I. Synthesis and crystal structures of 3-amino-4-acetyl-5-methylpyrazole (L) and of the tetrahedral complexes ZnL2(NO3)2 and ML2Cl2 (M=Cu(II), Hg(II))

  摘要：

  A new pyrazole-derived ligand 3-amino-4-acetyl-5-methylpyrazole (L) has been synthesized and structurally characterized. In order to examine its coordination properties the metal complexes ZnL2(NO3)2, CuL2Cl2 and HgL2Cl2 have been prepared and their crystal and molecular structures determined by X-ray structure analysis. The crystals of the ligand are triclinic, space group P1BAR with unit cell dimensions a = 14.433(4), b = 7.406(1), c = 6.794(4) angstrom, alpha = 99.81(4), beta = 92.10(9), gamma = 105.55(6)-degrees, V = 686.8(5) angstrom 3; ZnL2(NO3)2 is orthorhombic, space group Pbca, a = 18.420(2), b = 14.892(2), c = 14.114(2) angstrom, V = 3872(1) angstrom 3; CuL2Cl2 is monoclinic, space group I2/a, a = 13.804(3), b = 8.835(1), c = 14.264(4) angstrom, beta = 100.50(3)-degrees, V = 1710.5(7) angstrom 3; HgL2Cl2 is monoclinic, space group I2/a, a = 14.075(2), b = 9.002(2), c = 14.303(3) angstrom, beta = 97.39(2)-degrees, V = 1797.2(6) angstrom 3. The two latter complexes are isostructural. The ligand L acts as a monodentate ligand through the tertiary ring nitrogen atom. The complexes contain metal atoms in the distorted tetrahedral coordination realized by two nitrogen atoms from the two ligands L and two nitrate-oxygen atoms in the zinc complex and two chlorine atoms in the copper and mercury complexes. All four structures are built up from individual molecules linked together by hydrogen bonding interaction N-H...O achieved between 'pyrrole' ring nitrogens of one molecule and the acetyl-oxygen atoms from the adjacent molecules. In the free ligand the additional hydrogen bondings N-H...N occur also between amino and 'pyridine' nitrogen atoms of the neighbouring molecules. The general physiochemical characteristics as well as the IR and H-1 NMR spectra are in accordance with the observed molecular structures.

  DOI：

  10.1016/s0020-1693(00)80365-5

文献信息

• ——
  作者：K. Mészáros Szécsényi、V. M. Leovac、Ž. K. Jaćimović、V. I. Češljević、A. Kovács、G. Pokol

  DOI：10.1023/a:1013133405261

  日期：——