5-acetyl-4-methyl-1H-pyrazole-3-carboxylic acid | 91978-78-8

• 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-acetyl-4-methyl-1H-pyrazole-3-carboxylic acid
• 英文别名: 3-acetyl-4-methyl-1H-pyrazol-5-carboxylic acid；3-acetyl-4-methyl-pyrazole-5 carboxylic acid；5-acetyl-4-methyl-pyrazole-3-carboxylic acid；5-acetyl-4-methyl-1(2)H-pyrazole-3-carboxylic acid；5-Acetyl-4-methyl-1(2)H-pyrazol-3-carbonsaeure；3-acetyl-4-methyl-1H-pyrazole-5-carboxylic acid
• CAS: 91978-78-8
• 化学式: C₇H₈N₂O₃
• 分子量: 168.152
• InChiKey: OKAYIIHTBUJPHN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  83
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-acetyl-4-methyl-1H-pyrazole-3-carboxylic acid 在 盐酸 作用下， 生成 5-acetyl-4-methyl-1(2)H-pyrazole-3-carboxylic acid methyl ester
  参考文献：
  名称：

  451.一些吡唑基乳酸的制备和性质

  摘要：

  DOI：

  10.1039/jr9570002356
• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 alkaline solution 作用下， 生成 5-acetyl-4-methyl-1H-pyrazole-3-carboxylic acid
  参考文献：
  名称：

  Klages; Roenneburg, Chemische Berichte, 1903, vol. 36, p. 1131

  摘要：

  DOI：

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。
• Binuclear manganese(III) complexes of an unsymmetric pyrazolate-based compartmental ligand with hard donor set
  作者：Larysa Penkova、Serhiy Demeshko、Vadim A. Pavlenko、Sebastian Dechert、Franc Meyer、Igor O. Fritsky

  DOI：10.1016/j.ica.2010.04.038

  日期：2010.10

  Abstract The synthesis, crystal structure and magnetic properties of manganese(III) binuclear complexes [Mn III 2 (L–3Н) 2 (CH 3 ОH) 4 ] · 2CH 3 ОH ( 1 ) and [Mn III 2 (L–3Н) 2 (Py) 4 ] · 2Py ( 2 ) ( L = 3-[(1 E )- N -hydroxyethanimidoyl]-4-methyl-1 H -pyrazole-5-carboxylic acid) are reported. The ligand contains two distinct donor compartments formed by the pyrazolate-N and the oxime or the carboxylic

  摘要锰（III）双核配合物[Mn III 2（L–3Н）2（CH 3ОH）4]·2CH 3ОH（1）和[Mn III 2（L–3Н）报道了2（Py）4]·2Py（2）（L ＝ 3-[（1E）-N-羟基乙亚氨基酰基] -4-甲基-1H-吡唑-5-羧酸）。配体包含由吡唑酸酯-N和肟或羧基形成的两个不同的供体区室。配合物通过X射线单晶衍射表征，表明1和2均由双核单元组成，其中两个金属离子通过具有平面Mn 2 N 4}核的双吡唑酸酯桥连接。低温磁测量结果显示反铁磁相互作用，其中g = 1.99，J = -3.6 cm -1，Θ= -2.02 K（1），g = 2.00，J = -3.7 cm -1，Θ= 1.43 K（2）。
• Wolff, Justus Liebigs Annalen der Chemie, 1902, vol. 325, p. 137
  作者：Wolff

  DOI：——

  日期：——
• Klages, Journal fur praktische Chemie (Leipzig 1954), 1902, vol. <2> 65, p. 389
  作者：Klages

  DOI：——

  日期：——
• Novel pyrazolate-based copper(II) [2×2] grid complexes: Synthesis, structure and properties
  作者：Sergey O. Malinkin、Yurii S. Moroz、Larysa V. Penkova、Matti Haukka、Agnieszka Szebesczyk、Elzbieta Gumienna-Kontecka、Vadim A. Pavlenko、Ebbe Nordlander、Franc Meyer、Igor O. Fritsky

  DOI：10.1016/j.ica.2012.03.021

  日期：2012.9

  5-Acetyl-substituted pyrazole-3-carboxylic acid (H2L) forms [2 x 2] grid-like tetranuclear Cu(II) complexes with four five-coordinated copper(II) ions bridged by pyrazolate groups. Despite a significant dissociation of [Cu4L4(H2O)(4)]center dot 4H(2)O (1) in aqueous solution(1), it was possible to substitute the coordinated water molecules by pyridine ligands or azide anions. The resulting tetranuclear complexes [Cu4L4Py4]center dot 2H(2)O (2) and Na-4[Cu4L4(N-3)(4)]center dot 7MeOH (3) were isolated and studied by X-ray diffraction analysis. In 2 and 3 the azide anions or pyridine molecules complete the distorted square-pyramidal coordination of each copper(II) center. Magnetic susceptibilities of the obtained compounds have been measured by SQUID techniques. Simulation of the data using a Heisenberg spin Hamiltonian approach showed that the bridges between the metals mediate weak intramolecular antiferromagnetic coupling (J in the range -13.3 to -17.1 cm (1)) and lead to a singlet ground state in all cases. (C) 2012 Elsevier B.V. All rights reserved.