4-trichloroacetyl-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one | 134558-79-5

• 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-trichloroacetyl-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one
• 英文别名: 3-methyl-1-phenyl-4-trichloroacetylpyrazol-5-one；1-phenyl-3-methyl-4-trichloracetyl-pyrazolone-5
• CAS: 134558-79-5
• 化学式: C₁₂H₉Cl₃N₂O₂
• 分子量: 319.575
• InChiKey: QBBBTINMJSMZQL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.44
• 重原子数：
  19.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  55.12
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  nickel(II) nitrate hexahydrate 、 4-trichloroacetyl-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one 以 乙醇 、 水 为溶剂， 以94%的产率得到
  参考文献：
  名称：

  Uzoukwu, Bieluonwu Augustus, Synthesis and Reactivity in Inorganic and Metal-Organic Chemistry, 1990, vol. 20, p. 1071 - 1084

  摘要：

  DOI：

文献信息

• Spectroscopic studies of manganese(II) and zinc(II) complexes of 1-phenyl-3-methyl-4-acylpyrazolone-5
  作者：Bieluonwu Augustus Uzoukwu

  DOI：10.1016/0584-8539(93)80182-a

  日期：1993.2

  Mn(II) and Zn(II) complexes of a series of 4-acyl derivatives of 1-phenyl-3-methylpyrazolone-5 have been synthesized. Characterization was by elemental analyses, UV, IR and H-1 NMR analyses. The chelates were found to conform to a general molecular formula ML2.xCH3CH2OH.yH2O where M = Mn, Zn; L is the acylpyrazolone-5 anion; x = 0, 1 or 2; and y = 0, 1 or 2. Spectral analyses showed that the adducts associated with the complexes have no effect on the bathochromic shifts observed in the UV and IR spectral properties of the complexes. The stability of the C-O and CO-M bonds does not follow any regular pattern with respect to the carbon chain of the 4-acyl substituent. The Mn(II) complexes have mu(eff) values within the range of 5.3-5.6 B.M.
• Synthesis and X-Ray Diffraction Studies of Bis(4-propanoyl-2,4-dihydro-5-methyl-2-phenyl-3 H-pyrazol-3-onato) Dioxomolybdenum(VI) and [4-(1-trichloro-2-ethoxy)propanoyl-2,4-dihydro5-methyl-2-phenyl-3 H-pyrazol-3-onato][4-trichloroacetyl-2,4-dihydro5-methyl-2-phenyl-3 H-pyrazol-3-onato] Dioxomolybdenum(VI)
  作者：Bieluonwu A. Uzoukwu、Karsten Gloe、Otto Rademacher

  DOI：10.1002/1521-3749(200101)627:1<108::aid-zaac108>3.0.co;2-m

  日期：2001.1

  Two 4-acyl-2,3-dihydro-5-methyl-2-phenyl-3 H-pyrazol-3-one complexes of molybdenum(VI), namely (4-propanoyl-2,3-dihydro-5-methyl-2-phenyl- H-pyrazol-5-onato) dioxomolybdenum(VI), [MoO2(C26H26N4O4)], 1, and (4-(1-trichloro-2-ethoxy)-propanoyl)-2,4-dihydro-5-methyl-2-phenyl-3 H-pyrazol-3-onato)(4-trichloroacetyl-2,4-dihydro-5-methyl-2-phenyl-3 H-pyrazol-3-onato) dioxomolybdenum(VI), [MoO2(C26H21Cl6N4O5)], 2, have been synthesised from a reaction between MoO2II ion and 4-propanoyl and 4-trichloroacetyl derivatives of 2,3-dihydro-5-methyl-2-phenyl-3 H-pyrazol-3-one respectively. The complexes crystallized from solution with stereochemistry that have remarkable deviations from each other and modest deviation from octahedral geometry. X-ray diffraction studies revealed that in 2 an ethoxy moiety was introduced to one of the two ligand anions rather than on the molybdenum atom due to a deprotonation reaction between the complex and ethanol solvent. This unusual reaction in 2 lead to the destruction of the Mo-VI atom as a pseudo two-fold centre of inversion of the ligands, the non planarity of both the pyrazole rings and chelate rings of the ligand anions as is observed in 1. The yellow complex 1 crystallized in the orthorhombic space group Iba2 with unit cell parameters, a = 9.6757(6) Angstrom, b = 19.854(3) Angstrom, c = 13.464(3) Angstrom; Z = 4 and D-x = 1.516 g cm(-3). The yellow complex 2 crystallized in the triclinic space group P (1) over bar with unit cell parameters, a = 8.706(8) Angstrom, b = 12.3155(15) Angstrom, c = 16.179(2) Angstrom; alpha = 107.268(10)degrees, beta = 95.060(9)degrees, gamma = 104.822(8)degrees; Z = 2 and D-x = 1.709 g cm(-3). The UV, IR and H-1 NMR spectral data of the complexes were reported.