monopotassium 3,5-pyrazoledicarboxylate | 96616-83-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: monopotassium 3,5-pyrazoledicarboxylate
• 英文别名: 3,5-Pyrazoledicarboxylic acid, monopotassium salt；potassium;5-carboxy-1H-pyrazole-3-carboxylate
• CAS: 96616-83-0
• 化学式: C₅H₃N₂O₄*K
• 分子量: 194.188
• InChiKey: WICUAIVMYKBTQX-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -4.52
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  106
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  manganese(II) perchlorate hexahydrate 、 monopotassium 3,5-pyrazoledicarboxylate 以 甲醇 、 水 为溶剂， 生成 Mn(H₂O)₂(Hpdc)
  参考文献：
  名称：

  Syntheses, structures and properties of two one-dimensional chain complexes: [Mn(Hpdc)(H2O)2]n and [Cu2(Hpdc)2][4,4′-dpdo] (Hpdc=3,5-pyrazoledicarboxylic acid group, dpdo=4,4′-dipyridyl-N,N′-dioxide hydrate)

  摘要：

  Two one-dimensional chain complexes: [Mn(Hpdc)(H2O)(2)](n) (1) and [Cu-2(Hpdc)(2)][4,4'-dpdo] (2) have been synthesized from hydrothermal solutions at 150 degreesC. Both structures are mainly constructed by a single multifunctional ligand, monopotassium 3,5-pyrazoledicarboxylate (KH(2)pdc). All metal atoms are six-coordinated in 1, two kinds of carboxylic bridges are found between manganese atoms to form a one-dimensional chain and further construct three-dimensional structure by hydrogen bonds. In 2, all copper atoms are five-coordinated, Cu1 and Cu1A are linked by the nitrogen atoms in the pyrazole ring to form a dimmer and two-dimensional structure is formed by weak coordination bonds and hydrogen bonds. Susceptibility data of I and 2 show antiferromagnetic coupling interactions. (C) 2003 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s1387-7003(03)00174-6

文献信息

• Efficient Syntheses of Some Versatile 3,5-Bifunctional Pyrazole Building Blocks
  作者：Igor Fritsky、Franc Meyer、Anna Sachse、Larysa Penkova、Gilles Noël、Sebastian Dechert、Oleg Varzatskii

  DOI：10.1055/s-2008-1032180

  日期：2008.3

  convenient synthetic procedures are reported for pyrazole derivatives with carbonyl or ester groups in the 3- and 5-positions and variable substitution pattern at C4 and at the functional side arms. All compounds have been characterized by 1 H and 13 C NMR spectroscopy, elemental analyses, and mass spectrometry. In addition, the structures of several pyrazole derivatives have been determined by single crystal

  报告了一系列方便的合成方法，用于在 3 位和 5 位具有羰基或酯基团以及在 C4 和功能性侧臂处具有可变取代模式的吡唑衍生物。所有化合物均已通过 1 H 和 13 C NMR 光谱、元素分析和质谱进行了表征。此外，已经通过单晶 X 射线衍射确定了几种吡唑衍生物的结构，这有助于深入了解功能性侧臂对 NH-吡唑的氢键超分子基序的影响。