[1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-[4-(4-trifluoromethylphenyl)piperazin-1-yl]methanone | 1423021-38-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: [1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-[4-(4-trifluoromethylphenyl)piperazin-1-yl]methanone
• 英文别名: (1-Phenyl-3-pyridin-4-ylpyrazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone；(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
• CAS: 1423021-38-8
• 化学式: C₂₆H₂₂F₃N₅O
• 分子量: 477.489
• InChiKey: HWIZEKYHZJMIJK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  35
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  54.3
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-乙酰吡啶 在 potassium permanganate 、 氯甲酸乙酯 、 溶剂黄146 、 三乙胺 、 三氯氧磷 作用下， 以 乙醇 、 二氯甲烷 、 水 、 丙酮 为溶剂， 反应 5.33h， 生成 [1-phenyl-3-(pyridin-4-yl)-1H-pyrazol-4-yl]-[4-(4-trifluoromethylphenyl)piperazin-1-yl]methanone
  参考文献：
  名称：

  Synthesis, cytotoxicity, and molecular properties prediction of novel 1,3-diarylpyrazole derivatives

  摘要：

  A novel combinatorial library of ester and amide derivatives of 1,3-diarylpyrazoles was designed and synthesized. Anticancer activities of these compounds were assessed against MCF7, MDA-MB-231, HeLa, Raji, and HL60 human cancer cells by MTT assay. Out of these, compounds 4c and 5f were found as the most promising anticancer agents with IC50 values of 8.12 and 9.63 mu M in Raji cells, respectively. All compounds exhibited suitable drug-like characteristics according to Lipinski's rule.

  DOI：

  10.1007/s00044-013-0505-8

文献信息

• Synthesis, cytotoxicity, and molecular properties prediction of novel 1,3-diarylpyrazole derivatives
  作者：Sultan Nacak Baytas、Nazan Inceler、Akın Yılmaz

  DOI：10.1007/s00044-013-0505-8

  日期：2013.10

  A novel combinatorial library of ester and amide derivatives of 1,3-diarylpyrazoles was designed and synthesized. Anticancer activities of these compounds were assessed against MCF7, MDA-MB-231, HeLa, Raji, and HL60 human cancer cells by MTT assay. Out of these, compounds 4c and 5f were found as the most promising anticancer agents with IC50 values of 8.12 and 9.63 mu M in Raji cells, respectively. All compounds exhibited suitable drug-like characteristics according to Lipinski's rule.