1-(4-chlorophenyl)-3-phenyl-4-thenoyl-1H-pyrazol-5-ol | 1379460-93-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(4-chlorophenyl)-3-phenyl-4-thenoyl-1H-pyrazol-5-ol
• 英文别名: (4-chlorophenyl)-3-phenyl-4-thenoyl-1H-pyrazol-5-ol
• CAS: 1379460-93-1
• 化学式: C₂₀H₁₃ClN₂O₂S
• 分子量: 380.854
• InChiKey: MRPZUVFXCVACOV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.19
• 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：
  0.0
• 拓扑面积：
  55.12
• 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 、 1-(4-chlorophenyl)-3-phenyl-4-thenoyl-1H-pyrazol-5-ol 、 nickel(II) acetate tetrahydrate 以 乙醇 为溶剂， 以87%的产率得到[Ni(1-(4-chlorophenyl)-3-phenyl-4-thenoyl-1H-pyrazol-5-ol(-1H))(EtOH)2]*2EtOH
  参考文献：
  名称：

  Synthesis, Properties and Crystal Structure of a Novel Ni(II) Complex Derived from a 4-Heterocyclic Acylpyrazolone

  摘要：

  新的4-酰基吡唑酮1-(4-氯苯基)-3-苯基-4-硫代酰基-1H-吡唑-5-醇（HCPTP）及其Ni（II）配合物[Ni(CPTP)₂(C₂H₅OH)₂](C₂H₅OH)₂已经合成。该配体和配合物通过元素分析，红外光谱，紫外/可见光谱，热分析和单晶X射线衍射进行了表征。HCPTP的晶体为单斜晶系，空间群P2₁/c，Z = 4，而[Ni(CPTP)₂(C₂H₅OH)₂](C₂H₅OH)₂属于三斜晶系，空间群P1̄，Z = 2。该配合物在扭曲的八面体构型中具有六配位的Ni（II）中心，其顺式位置有两个乙醇配体。这些八面体单元通过氢键连接，通过配位和非配位乙醇分子。

  DOI：

  10.1515/znb-2012-0304

文献信息

• Solvothermal Synthesis and Crystal Structure of Cobalt(II) Complex Derived from 4-Heterocyclic Acylpyrazolone
  作者：Y.J. Ding、C.X. Zhao

  DOI：10.14233/ajchem.2014.16589

  日期：——

  A novel 4-acylpyrazolones complex of coblat [Co(CPTP)2(C2H5OH)2] (C2H5OH)2 (HCPTP = 1-(4-chlorophenyl)-3-phenyl-4-thenoyl-1H-pyrazol-5-ol) has been synthesized and characterized structurally. It crystallizes in the triclinic space group P-1 with a = 11.8582 (8), b = 14.2225 (9), c = 14.5396 (9) Å; a = 91.450 (2), b = 104.323 (2), g = 91.395 (2), V = 2374.0 (3) Å3, C14H20N2O18Co3, Mr = 1002.87, Z = 2, Dc = 1.403 g/cm3, m = 0.619 mm-1, F (000) = 1042, R = 0.0411 and wR = 0.1119 for 7780 observed reflections with I > 2s(I). The complex has a six-coordinated Co(II) center in a distorted octahedral configuration with two ethanol ligands in cis position. These octahedral units are connected through hydrogen bonds via two ethanol molecules along the c-axis.

  钴的新型 4-酰基吡唑啉酮配合物 [Co(CPTP)2(C2H5OH)2] (C2H5OH)2 (HCPTP = 1-(4-氯苯基)-3-苯基-4-thenoyl-1H-pyrazol-5-ol)已被合成并进行了结构表征。结晶于三斜空间群 P-1，a = 11.8582 (8)，b = 14.2225 (9)，c = 14.5396 (9) Å； a = 91.450 (2), b = 104.323 (2), g = 91.395 (2), V = 2374.0 (3) Å3, C14H20N2O18Co3, Mr = 1002.87, Z = 2, Dc = 1.403 g/cm3, m = 0.619 mm -1、F (000) = 1042、R = 0.0411 和 wR = 0.1119，对于 I > 2s(I) 的 7780 个观察到的反射。该配合物具有一个扭曲八面体构型的六配位 Co(II) 中心，两个乙醇配体处于顺式位置。这些八面体单元通过沿 c 轴的两个乙醇分子通过氢键连接。
• Syntheses and Crystal Structure of Ce(IV) Complex Containing 4-Heterocyclic Acylpyrazolone
  作者：C.X. Zhao、Y.J. Ding、T.T. Yuan、D.Y. Wanyan、Y.J. Guo、Z.Z. Hu、X. Li

  DOI：10.14233/ajchem.2014.18477

  日期：——

  A novel Ce complex of 4-acylpyrazolones of formula [Ce(CPTP)4] (C6H5CH3)3 (HCPTP = 1-(4-chlorophenyl)-3-phenyl-4-thenoyl-1H-pyrazol-5-ol) has been synthesized and characterized. It crystallizes in the triclinic space group P-1 with a = 12.9770(12) Å, b = 16.7877(15) Å, c = 21.8362(19) Å; a = 105.5250(10)º, b = 93.389(2)º, g = 99.209(2)º, V = 4498.4(7) Å3, C101H72N8O8S4CeCl4, Mr = 1935.87, Z = 2, Dc = 1.429 g/cm3, m = 0.781 mm-1, F(000) = 1976, R = 0.0312 and wR = 0.0696 for 16643 observed reflections with I > 2s(I). The complex is mononuclear. In air and solution stable compounds containing an eight-coordinated Ce(IV) center in a distorted dodecahedral configuration, the average Ce-O bond length is 2.3351(14) Å.

  合成并表征了一种 4-酰基吡唑酮的新型 Ce 复合物，其化学式为 [Ce(CPTP)4] (C6H5CH3)3 （HCPTP = 1-(4-氯苯基)-3-苯基-4-苯甲酰基-1H-吡唑-5-醇）。它在三linic 空间群 P-1 中结晶，a = 12.9770(12) Å, b = 16.7877(15) Å, c = 21.8362(19) Å; a = 105.5250(10)º, b = 93.389(2)º, g = 99.209(2)º, V = 4498.4(7) Å3, C101H72N8O8S4CeCl4, Mr = 1935.87, Z = 2, Dc = 1.429 g/cm3, m = 0.781 mm-1, F(000) = 1976, R = 0.0312 and wR = 0.0696 for 16643 observed reflections with I > 2s(I).该复合物为单核。在空气和溶液中的稳定化合物含有一个十二面体变形构型的八配位 Ce（IV）中心，Ce-O 键的平均长度为 2.3351（14）Å。