2-[3-(trifluoromethyl)pyrazol-5-yl]acetic acid | 1374032-37-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-[3-(trifluoromethyl)pyrazol-5-yl]acetic acid
• 英文别名: 2-(5-(Trifluoromethyl)-1H-pyrazol-3-yl)acetic acid；2-[3-(trifluoromethyl)-1H-pyrazol-5-yl]acetic acid
• CAS: 1374032-37-7
• 化学式: C₆H₅F₃N₂O₂
• 分子量: 194.113
• InChiKey: URFAHOJJROCHKD-UHFFFAOYSA-N

物化性质

• 沸点：
  337.4±37.0 °C(Predicted)
• 密度：
  1.591±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  66
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-[3-(trifluoromethyl)pyrazol-5-yl]acetic acid 在 水 、 对甲苯磺酸 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 、 lithium hydroxide 作用下， 以 四氢呋喃 、 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 64.0h， 生成 (1R,2S,5S)-N-((S)-1-amino-3-(6-methyl-2-oxo-1,2-dihydroquinolin-3-yl)-1-oxopropan-2-yl)-6,6-dimethyl-3-(2-(1-(tetrahydro-2H-pyran-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)acetyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
  参考文献：
  名称：

  COMPOUNDS FOR TREATMENT OF A CORONAVIRUS INFECTION

  摘要：

  The present invention is generally directed to inhibitors of SARS-CoV-2-related 3C-like protease (Mpro) useful in the treatment of coronavirus infection and having the Formula (A):

  公开号：

  WO2023245166A2
• 作为产物：
  描述：

  2-cyano-6-(trifluoromethyl)-4-pyrone 在 盐酸 、 hydrazine hydrate 、 水 作用下， 以 乙醇 为溶剂， 反应 5.0h， 生成 2-[3-(trifluoromethyl)pyrazol-5-yl]acetic acid
  参考文献：
  名称：

  2-Cyano-6-(trifluoromethyl)-4H-pyran-4-one: A novel versatile CF3-containing building block

  摘要：

  A highly electrophilic pyrone, 2-cyano-6-(trifluoromethyl)-4H-pyran-4-one, was synthesized. The reactions of this cyanopyrone with N-nucleophiles can proceed with or without substitution of the cyano group to give a wide range of novel trifluoromethylated compounds. An oxindole derivative was synthesized from a phenylhydrazide using unusual (acidic) conditions. (c) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jfluchem.2012.01.006

文献信息

• 2-Cyano-6-(trifluoromethyl)-4H-pyran-4-one: A novel versatile CF3-containing building block
  作者：Boris I. Usachev、Dmitrii L. Obydennov、Gerd-Volker Röschenthaler、Vyacheslav Ya. Sosnovskikh

  DOI：10.1016/j.jfluchem.2012.01.006

  日期：2012.5

  A highly electrophilic pyrone, 2-cyano-6-(trifluoromethyl)-4H-pyran-4-one, was synthesized. The reactions of this cyanopyrone with N-nucleophiles can proceed with or without substitution of the cyano group to give a wide range of novel trifluoromethylated compounds. An oxindole derivative was synthesized from a phenylhydrazide using unusual (acidic) conditions. (c) 2012 Elsevier B.V. All rights reserved.
• COMPOUNDS FOR TREATMENT OF A CORONAVIRUS INFECTION
  申请人：[en]TRAWSFYNYDD THERAPEUTICS, INC.

  公开号：WO2023245166A2

  公开（公告）日：2023-12-21

  The present invention is generally directed to inhibitors of SARS-CoV-2-related 3C-like protease (Mpro) useful in the treatment of coronavirus infection and having the Formula (A):