5-methyl-1-(4',6'-dimethyl-2'-pyrimidyl)pyrazole-3-carboxylic acid | 926016-42-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-methyl-1-(4',6'-dimethyl-2'-pyrimidyl)pyrazole-3-carboxylic acid
• 英文别名: 1-(4,6-dimethyl-pyrimidin-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid；PymPzCa；1-(4,6-dimethylpyrimidin-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid；1-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazole-3-carboxylic acid
• CAS: 926016-42-4
• 化学式: C₁₁H₁₂N₄O₂
• mdl: MFCD10002155
• 分子量: 232.242
• InChiKey: CGTWWBOASFVOGB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.272
• 拓扑面积：
  80.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  三乙胺 、 copper(II) nitrate trihydrate 、 5-methyl-1-(4',6'-dimethyl-2'-pyrimidyl)pyrazole-3-carboxylic acid 以 甲醇 为溶剂， 以45%的产率得到[Cu(PymPzCA)2(H2O)]*2H2O*NEt3
  参考文献：
  名称：

  A 1D Cu(II) coordination polymer exhibiting ferromagnetic interactions and a mononuclear Cu(II) complex of substituted pyrazole carboxylic acids: Synthesis, characterization and crystal structure

  摘要：

  Reaction of 2 equiv. amount of copper(II) nitrate hexahydrate with 1 equiv. of 5-methyl-l-pyridin-2-yl-1H-pyrazole-3-carboxylic acid (PyPzCA) in presence of triethyl amine base afforded a 1D coordination polymeric compound [Cu-2(PyPzCA)(2)(H2O)(3)(NO3)]NO3 center dot H2O (1). Whereas, the same reaction when repeated with 1-(4,6-dimethyl-pyrimidin-2-yl)-5-methyl-1H-pyrazole-3-carboxylic acid (PymPzCA) instead of PyPzCA, a mononuclear compound [Cu(PymPzCA)]center dot 2H(2)O center dot NEt3 (2) is formed. Both the complexes are crystallographically characterized. In 1, both the copper atoms (Cul and Cu2) have distorted square pyramidal geometry with N2O3 chromophore while, in 2, the central copper atom has a distorted trigonal bipyramidal geometry with N2O3 chromophore. Complex 1, is a 1D coordination polymer where the metal centers being far apart and are involved in a weak ferromagnetic interaction which is quite unexpected. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2011.03.015