3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid | 113100-55-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
• 英文别名: 3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxylic acid
• CAS: 113100-55-3
• 化学式: C₇H₇F₃N₂O₂
• mdl: MFCD07357370
• 分子量: 208.14
• InChiKey: CHTJYARIOYPNAG-UHFFFAOYSA-N

物化性质

• 沸点：
  282.3±40.0 °C(Predicted)
• 密度：
  1.48±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  6

安全信息

• 海关编码：
  2933199090

SDS

MSDS英文版

反应信息

• 作为反应物：
  描述：

  3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 叠氮磷酸二苯酯 、 palladium on carbon 、 氢气 、 caesium carbonate 作用下， 以 1,4-二氧六环 、 甲醇 、 甲苯 为溶剂， 反应 38.0h， 生成 methyl 6-chloro-5-(methylamino)-3-[[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]pyrazine-2-carboxylate
  参考文献：
  名称：

  [EN] SUBSTITUTED PYRAZINE-2-CARBOXAMIDES AS HPK1 INHIBITORS FOR THE TREATMENT OF CANCER
  [FR] PYRAZINE-2-CARBOXAMIDES SUBSTITUÉES UTILISÉES EN TANT QU'INHIBITEURS DE HPK1 POUR LE TRAITEMENT DU CANCER

  摘要：

  There are disclosed certain substituted pyrazine-2-carboxamides of Formula (I), and pharmaceutically acceptable salts thereof, together with compositions containing them and their use in therapy. The compounds are inhibitors of hematopoietic progenitor kinase 1 (HPK1) and are thereby particularly useful in the treatment or prophylaxis of cancer.

  公开号：

  WO2023001794A1
• 作为产物：
  描述：

  ethyl N-(2,2,2-trifluoroethylamino)carbamate 、 2-乙氧亚甲基乙酰乙酸乙酯 在 溶剂黄146 、 水 、 sodium hydroxide 作用下， 以 乙醇 为溶剂， 以83 %的产率得到3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
  参考文献：
  名称：

  [EN] SUBSTITUTED PYRAZINE-2-CARBOXAMIDES AS HPK1 INHIBITORS FOR THE TREATMENT OF CANCER
  [FR] PYRAZINE-2-CARBOXAMIDES SUBSTITUÉES UTILISÉES EN TANT QU'INHIBITEURS DE HPK1 POUR LE TRAITEMENT DU CANCER

  摘要：

  There are disclosed certain substituted pyrazine-2-carboxamides of Formula (I), and pharmaceutically acceptable salts thereof, together with compositions containing them and their use in therapy. The compounds are inhibitors of hematopoietic progenitor kinase 1 (HPK1) and are thereby particularly useful in the treatment or prophylaxis of cancer.

  公开号：

  WO2023001794A1

文献信息

• [EN] KCNT1 INHIBITORS AND METHODS OF USE<br/>[FR] INHIBITEURS DE KCNT1 ET PROCÉDÉS D'UTILISATION
  申请人：PRAXIS PREC MEDICINES INC

  公开号：WO2020227101A1

  公开（公告）日：2020-11-12

  The present invention is directed to, in part, compounds and compositions useful for preventing and/or treating a neurological disease or disorder, a disease or condition relating to excessive neuronal excitability, and/or a gain-of-function mutation in a gene (e.g., KCNT1). Methods of treating a neurological disease or disorder, a disease or condition relating to excessive neuronal excitability, and/or a gain-of-function mutation in a gene such as KCNT1 are also provided herein.

  本发明部分涉及用于预防和/或治疗神经系统疾病或紊乱、与过度神经元兴奋性有关的疾病或病况，以及基因（例如KCNT1）中的功能增强突变的化合物和组合物。本文还提供了治疗神经系统疾病或紊乱、与过度神经元兴奋性有关的疾病或病况，以及基因如KCNT1中的功能增强突变的方法。
• [EN] H4 ANTAGONIST COMPOUNDS<br/>[FR] COMPOSÉS ANTAGONISTES DU H4
  申请人：HEPTARES THERAPEUTICS LTD

  公开号：WO2021214469A1

  公开（公告）日：2021-10-28

  The disclosure herein relates to azetidinylpyrimidin-2-amine derivatives, their use as Histamine H4 receptor antagonists and their use in treating, preventing, ameliorating, controlling or reducing the risk of disorders associated with H4 receptors.

  本公开涉及噁唑啉基嘧啶-2-胺衍生物，其用作组胺H4受体拮抗剂，并且其在治疗、预防、改善、控制或减少与H4受体相关的疾病风险方面的用途。
• KCNT1 INHIBITORS AND METHODS OF USE
  申请人：Praxis Precision Medicines, Inc.

  公开号：US20220259193A1

  公开（公告）日：2022-08-18

  The present invention is directed to, in part, compounds and compositions useful for preventing and/or treating a neurological disease or disorder, a disease or condition relating to excessive neuronal excitability, and/or a gain-of-function mutation in a gene (e.g., KCNT1). Methods of treating a neurological disease or disorder, a disease or condition relating to excessive neuronal excitability, and/or a gain-of-function mutation in a gene such as KCNT1 are also provided herein.
• AiZynth impact on medicinal chemistry practice at AstraZeneca
  作者：Jason D. Shields、Rachel Howells、Gillian Lamont、Yin Leilei、Andrew Madin、Christopher E. Reimann、Hadi Rezaei、Tristan Reuillon、Bryony Smith、Clare Thomson、Yuting Zheng、Robert E. Ziegler

  DOI：10.1039/d3md00651d

  日期：——

  The AI retrosynthesis tool AiZynth has made positive impacts on AstraZeneca drug discovery projects. This opinion provides some examples and discusses how AI retrosynthesis fits into pharmaceutical research.