3-trifluoromethyl-1-phenyl-4-methyl-1H-pyrazole | 1446819-76-6

• 英文名称: 3-trifluoromethyl-1-phenyl-4-methyl-1H-pyrazole
• 英文别名: 4-methyl-1-phenyl-3-(trifluoromethyl)-1H-pyrazole；4-methyl-1-phenyl-3-(trifluoromethyl)pyrazole
• CAS: 1446819-76-6
• 化学式: C₁₁H₉F₃N₂
• 分子量: 226.201
• InChiKey: FJDXZSQMIWFFEB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  在 potassium tert-butylate 作用下， 以 乙腈 为溶剂， 反应 5.0h， 以93%的产率得到3-trifluoromethyl-1-phenyl-4-methyl-1H-pyrazole
  参考文献：
  名称：

  atBuOK介导的分子内环化合成3-(三氟甲基)吡唑和多取代吡唑

  摘要：

  已经开发了一种通过 N-炔丙基腙的分子内环化高效 tBuOK 介导的 3-（三氟甲基）吡唑和其他多取代吡唑合成。该协议为具有良好区域选择性的 4-取代 3-(三氟甲基) 吡唑提供了一种替代途径, 并显示出良好的官能团兼容性和高效率。值得注意的是，克级反应也产生了极好的收率。

  DOI：

  10.1002/ejoc.201500705

文献信息

• New strategy for the regioselective synthesis of 1-phenyl-3-trifluoromethyl-1H-pyrazoles
  作者：Nilo Zanatta、Simone S. Amaral、Josiane M. dos Santos、Andréia M.P.W. da Silva、Juliana M.F.M. Schneider、Liana da S. Fernandes、Helio G. Bonacorso、Marcos A.P. Martins

  DOI：10.1016/j.tetlet.2013.05.103

  日期：2013.7

  A regioselective synthesis of 3-trifluoromethyl-1-phenyl-1H-pyrazoles (1,3-isomers) as well as their 1,5-isomers (5-trifluoromethyl-1-phenyl-1H-pyrazoles), is described. The 1,3-isomers were obtained from the reaction of 4-alkoxy-1,1,1-trifluoroalk-3-en-2-ones with arylhydrazones followed by deprotective hydrolysis while the 1,5-isomer was obtained by direct cyclocondensation of 4-alkoxy-1,1,1-trifluoroalk-3-en-2-ones with phenylhydrazine. An unequivocal assignment of the 1,3- and 1,5-isomers of the pyrazole products is given. (C) 2013 Elsevier Ltd. All rights reserved.
• [EN] METHODS AND COMPOSITIONS FOR TREATING CANCER<br/>[FR] MÉTHODES ET COMPOSITIONS DE TRAITEMENT DU CANCER
  申请人：ENGINE BIOSCIENCES PTE LTD

  公开号：WO2021126995A1

  公开（公告）日：2021-06-24

  The present disclosure provides lethal gene pair targets for cancer treatment, along with methods and compositions for regulating their expression and activity. Gene pairs disclosed herein include tyrosine kinase genes (e.g., SRC, RON, and YES). Also provided are methods and compositions for regulating tyrosine kinase activity, including RON specific pyrazole benzamide inhibitors and methods for gene regulation.