ethyl 1-(2,4-dinitrophenyl)-3-phenyl-1H-pyrazole-4-carboxylate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: ethyl 1-(2,4-dinitrophenyl)-3-phenyl-1H-pyrazole-4-carboxylate
• 英文别名: Ethyl 1-(2,4-dinitrophenyl)-3-phenylpyrazole-4-carboxylate
• 化学式: C₁₈H₁₄N₄O₆
• 分子量: 382.332
• InChiKey: NXFKIAJSLLCRTH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  136
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (氯亚甲基)二甲基氯化铵 、 3-((Z)-2,4-dinitro-phenylhydrazono)-3-phenyl-propionic acid ethyl ester 以 二氯甲烷 为溶剂， 反应 0.33h， 以86%的产率得到ethyl 1-(2,4-dinitrophenyl)-3-phenyl-1H-pyrazole-4-carboxylate
  参考文献：
  名称：

  在纯净条件下用维斯迈尔试剂高效合成1 - H-吡唑-4-羧酸酯

  摘要：

  在纯净条件下（热和微波条件下）对方便，无溶剂的Vilsmeier试剂进行了实验。报道了一种有效的合成各种取代的1 H-吡唑-4-羧酸酯的方法。

  DOI：

  10.1002/jhet.5570410316

文献信息

• Synthesis of Novel 1-<i>H</i>-Pyrazole-4-carboxylic Acid Esters by Conventional and Microwave Assisted Vilsmeier Cyclization of Hydrazones
  作者：Radhakrishnan Sridhar、Paramasivan T. Perumal

  DOI：10.1081/scc-120018766

  日期：2003.1.5

  A convenient method for the synthesis of 1H-pyrazole-4-carboxylic acid esters is described. A comparison between the conventional and microwave assisted Vilsmeier reaction is carried out.
• Design, synthesis and anti-microbial activity of 1H-pyrazole carboxylates
  作者：Radhakrishnan Sridhar、Paramasivam T. Perumal、Sundaresan Etti、Guruswamy Shanmugam、Mondikalipudur N. Ponnuswamy、Vaiyapuri R. Prabavathy、Narayanasamy Mathivanan

  DOI：10.1016/j.bmcl.2004.09.066

  日期：2004.12

  In a SAR study, we have synthesized a few 1H-pyrazole carboxylate related microbicides using Vilsmeier reagent. The anti-microbial screening results of 1H-pyrazole-3-carboxylate are reported here for the first time. The effect of 1 H-pyrazole carboxylates on the mycelial growth of plant pathogenic fungi is revealed. The first X-ray structure in the family of microbicidal 1H-pyrazole-4-carboxylates is presented. (C) 2004 Elsevier Ltd. All rights reserved.