N'-(1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethylidene)-2-(hydroxyimino)propanehydrazide | 1373445-06-7

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N'-(1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethylidene)-2-(hydroxyimino)propanehydrazide
• CAS: 1373445-06-7
• 化学式: C₁₁H₁₅N₅O₃
• 分子量: 265.272
• InChiKey: BSPFKDZDCCLJCW-HPEOGFCYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.61
• 重原子数：
  19.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  119.8
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  zinc perchlorate 、 N'-(1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethylidene)-2-(hydroxyimino)propanehydrazide 、 氨 、 N,N-二甲基甲酰胺 以 水 、 N,N-二甲基甲酰胺 为溶剂， 以60%的产率得到
  参考文献：
  名称：

  Zinc(II) Complexes with Asymmetric 3,5‐Substituted 1 H ‐Pyrazoles

  摘要：

  AbstractTwo new pyrazolate‐based ligands, N′‐[1‐(3‐acetyl‐4‐methyl‐1H‐pyrazol‐5‐yl)ethylidene]‐2‐(hydroxyimino)propanehydrazide (L1) and 5‐[(E)‐1‐(2‐{(E)‐2‐(hydroxyimino}propanoyl}hydrazono)ethyl]‐4‐methyl‐1H‐pyrazole‐3‐carboxylic acid (L2), were synthesized and studied for zinc(II) complexation. A set of pH‐dependent UV/Vis measurements has been performed to determine the complex formation properties of L2. According to the calculations, in solution, L2 forms variously protonated mononuclear (ZnII/L2 = 1:1) and dinuclear (ZnII/L2 = 2:1) complexes. The reaction of the deprotonated ligands with hydrated ZnII salts and slow diffusion of ammonia into the reaction mixtures gave mononuclear [Zn(L1‐2H)(NH3)2]·DMF (1) and trinuclear μ‐pyrazolato‐bridged [Zn3(L2‐3H)2(NH3)5]·4H2O (3). In both complexes, the zinc ions are in the same distorted trigonal‐bipyramidal environment, coordinated to two nitrogen atoms of the ammonia and one oxygen and two nitrogen atoms of the pyrazolate and hydrazide groups. The molecular structures of all of the ligands and complexes have been elucidated by X‐ray crystallography.

  DOI：

  10.1002/ejic.201101090
• 作为产物：
  描述：

  1′-(4-methyl-1H-pyrazole-3,5-diyl)diethanone 、 2-(hydroxyimino)propanehydrazide 在 溶剂黄146 作用下， 以 甲醇 、 水 为溶剂， 反应 29.0h， 以68%的产率得到N'-(1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethylidene)-2-(hydroxyimino)propanehydrazide
  参考文献：
  名称：

  Zinc(II) Complexes with Asymmetric 3,5‐Substituted 1 H ‐Pyrazoles

  摘要：

  AbstractTwo new pyrazolate‐based ligands, N′‐[1‐(3‐acetyl‐4‐methyl‐1H‐pyrazol‐5‐yl)ethylidene]‐2‐(hydroxyimino)propanehydrazide (L1) and 5‐[(E)‐1‐(2‐{(E)‐2‐(hydroxyimino}propanoyl}hydrazono)ethyl]‐4‐methyl‐1H‐pyrazole‐3‐carboxylic acid (L2), were synthesized and studied for zinc(II) complexation. A set of pH‐dependent UV/Vis measurements has been performed to determine the complex formation properties of L2. According to the calculations, in solution, L2 forms variously protonated mononuclear (ZnII/L2 = 1:1) and dinuclear (ZnII/L2 = 2:1) complexes. The reaction of the deprotonated ligands with hydrated ZnII salts and slow diffusion of ammonia into the reaction mixtures gave mononuclear [Zn(L1‐2H)(NH3)2]·DMF (1) and trinuclear μ‐pyrazolato‐bridged [Zn3(L2‐3H)2(NH3)5]·4H2O (3). In both complexes, the zinc ions are in the same distorted trigonal‐bipyramidal environment, coordinated to two nitrogen atoms of the ammonia and one oxygen and two nitrogen atoms of the pyrazolate and hydrazide groups. The molecular structures of all of the ligands and complexes have been elucidated by X‐ray crystallography.

  DOI：

  10.1002/ejic.201101090