5-bromomethyl-1-methyl-3-trifluoromethyl-1H-pyrazole | 942060-05-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-bromomethyl-1-methyl-3-trifluoromethyl-1H-pyrazole
• 英文别名: 5-(Bromomethyl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole；5-(bromomethyl)-1-methyl-3-(trifluoromethyl)pyrazole
• CAS: 942060-05-1
• 化学式: C₆H₆BrF₃N₂
• 分子量: 243.026
• InChiKey: HYOKGGPDWIXPJN-UHFFFAOYSA-N

物化性质

• 沸点：
  223.2±35.0 °C(Predicted)
• 密度：
  1.71±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  17.8
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-bromomethyl-1-methyl-3-trifluoromethyl-1H-pyrazole 、 4-(吡咯烷-1-磺酰基)-苯胺 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 N-[[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-4-pyrrolidin-1-ylsulfonylaniline
  参考文献：
  名称：

  Non-nucleoside inhibitors of the measles virus RNA-dependent RNA polymerase complex activity: Synthesis and in vitro evaluation

  摘要：

  High-throughput screening has identified l-methyl-3-(trifluoromethyl)-N-[4-(pyrrolidinylsulfonyl)phenyl]-1H-pyrazole-5-carboxamide 16677 as a novel and potent (IC50 = 35-145 nM) inhibitor against multiple primary isolates of diverse measles virus (MV) genotypes currently Circulating worldwide. The synthesis of 16677 and several analogs together with effects on MV replication is described. The most potent analog displays nanomolar inhibition against the MV and a selectivity ratio (CC50/IC50) of ca. 16,500. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2007.06.084
• 作为产物：
  描述：

  2-甲基-5三氟甲基-2H-吡唑-3-羧酸 在 lithium aluminium tetrahydride 、 三溴化磷 作用下， 以 四氢呋喃 为溶剂， 生成 5-bromomethyl-1-methyl-3-trifluoromethyl-1H-pyrazole
  参考文献：
  名称：

  Non-nucleoside inhibitors of the measles virus RNA-dependent RNA polymerase complex activity: Synthesis and in vitro evaluation

  摘要：

  High-throughput screening has identified l-methyl-3-(trifluoromethyl)-N-[4-(pyrrolidinylsulfonyl)phenyl]-1H-pyrazole-5-carboxamide 16677 as a novel and potent (IC50 = 35-145 nM) inhibitor against multiple primary isolates of diverse measles virus (MV) genotypes currently Circulating worldwide. The synthesis of 16677 and several analogs together with effects on MV replication is described. The most potent analog displays nanomolar inhibition against the MV and a selectivity ratio (CC50/IC50) of ca. 16,500. Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2007.06.084

文献信息

• Novel Herbicides
  申请人：Black Janice

  公开号：US20090042726A1

  公开（公告）日：2009-02-12

  Compounds of formula I: wherein R 1 , R 2 , R 3 , R 4 , m, R 5 , R 6 , n and Y are as defined in claim 1 ; or N-oxides, salts and optical isomers thereof. Furthermore, the present invention relates to processes for preparing compounds of formula (I), to herbicidal compositions comprising them and to methods of using them to control plants or to inhibit plant growth.

  公式I的化合物：其中R1、R2、R3、R4、m、R5、R6、n和Y如权利要求1所定义；或其N-氧化物、盐和光学异构体。此外，本发明还涉及制备公式(I)化合物的方法，包括它们的除草剂组合物和使用它们控制植物或抑制植物生长的方法。