Ethyl [1-(3-cyano-4-fluoro)phenyl]-3-methyl-4-nitro pyrazole-5-carboxylate | 280120-68-5

• 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-(3-cyano-4-fluoro)phenyl]-3-methyl-4-nitro pyrazole-5-carboxylate
• 英文别名: Ethyl 2-(3-cyano-4-fluorophenyl)-5-methyl-4-nitropyrazole-3-carboxylate
• CAS: 280120-68-5
• 化学式: C₁₄H₁₁FN₄O₄
• 分子量: 318.264
• InChiKey: CVYIFIXEPNQDEE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  114
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  Ethyl [1-(3-cyano-4-fluoro)phenyl]-3-methyl-4-nitro pyrazole-5-carboxylate 在 4-二甲氨基吡啶 、 lithium hydroxide 、 四(三苯基膦)钯 、 钾硼氢 、 草酰氯 、 sodium carbonate 、 copper(l) chloride 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 、 苯 为溶剂， 生成
  参考文献：
  名称：

  Preparation of 1-(3-aminobenzo[d]isoxazol-5-yl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones as potent, selective, and efficacious inhibitors of coagulation factor Xa

  摘要：

  Previously, potent factor Xa inhibitors were described based on the 1H-pyrazolo[4,3-alpyrimidin-7(6H)-one bicyclic core and a 4-methoxyphenyl P1 moiety. This manuscript describes 1H-pyrazolo[4,3-dlpyrimidin-7(6H)-one and related bicyclic cores with the 3-aminobenzisoxazole P1 moiety. Many of these compounds are potent, selective, and efficacious inhibitors of coagulation factor Xa. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.07.002
• 作为产物：
  描述：

  ethyl 1-(4-fluoro-3-cyanophenyl)-3-methyl-5-pyrazole carboxylate 在 硝酸铵 、 三氟乙酸酐 作用下， 以 三氟乙酸 为溶剂， 以90%的产率得到Ethyl [1-(3-cyano-4-fluoro)phenyl]-3-methyl-4-nitro pyrazole-5-carboxylate
  参考文献：
  名称：

  Preparation of 1-(3-aminobenzo[d]isoxazol-5-yl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones as potent, selective, and efficacious inhibitors of coagulation factor Xa

  摘要：

  Previously, potent factor Xa inhibitors were described based on the 1H-pyrazolo[4,3-alpyrimidin-7(6H)-one bicyclic core and a 4-methoxyphenyl P1 moiety. This manuscript describes 1H-pyrazolo[4,3-dlpyrimidin-7(6H)-one and related bicyclic cores with the 3-aminobenzisoxazole P1 moiety. Many of these compounds are potent, selective, and efficacious inhibitors of coagulation factor Xa. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.07.002

文献信息

• Nitrogen containing heterobicycles as factor Xa inhibitors
  申请人：Bristol-Myers Squibb Pharma Company

  公开号：US06413980B1

  公开（公告）日：2002-07-02

  The present application describes nitrogen containing heterobicyclics and derivatives thereof, or pharmaceutically acceptable salt forms thereof, which are useful as inhibitors of factor Xa.

  本申请描述了含氮杂双环化合物及其衍生物，或其药用盐形式，这些化合物可作为因子Xa的抑制剂。
• NITROGEN CONTAINING HETEROBICYCLES AS FACTOR XA INHIBITORS
  申请人：Bristol-Myers Squibb Pharma Company

  公开号：EP1140941B1

  公开（公告）日：2004-10-20
• US6413980B1
  申请人：——

  公开号：US6413980B1

  公开（公告）日：2002-07-02
• US6858616B2
  申请人：——

  公开号：US6858616B2

  公开（公告）日：2005-02-22