1-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid | 19532-41-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid
• 英文别名: 1-(4-Brom-phenyl)-pyrazolcarbonsaeure-3；1-(4-Brom-phenyl)-1H-pyrazol-3-carbonsaeure；1-(4-bromophenyl)pyrazole-3-carboxylic acid
• CAS: 19532-41-3
• 化学式: C₁₀H₇BrN₂O₂
• 分子量: 267.082
• InChiKey: MTGXPAMGZOPOBW-UHFFFAOYSA-N

物化性质

• 熔点：
  193 °C
• 沸点：
  419.6±25.0 °C(Predicted)
• 密度：
  1.67±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  1-(4-溴苯基)-3-甲基吡唑 在 potassium permanganate 、 水 作用下， 生成 1-(4-bromophenyl)-1H-pyrazole-3-carboxylic acid
  参考文献：
  名称：

  Musante; Berretti, Gazzetta Chimica Italiana, 1949, vol. 79, p. 666,673

  摘要：

  DOI：

文献信息

• Discovery of novel fragments inhibiting O-acetylserine sulphhydrylase by combining scaffold hopping and ligand–based drug design
  作者：Joana Magalhães、Nina Franko、Giannamaria Annunziato、Martin Welch、Stephen K. Dolan、Agostino Bruno、Andrea Mozzarelli、Stefano Armao、Aigars Jirgensons、Marco Pieroni、Gabriele Costantino、Barbara Campanini

  DOI：10.1080/14756366.2018.1512596

  日期：2018.1.1

  Several bacteria rely on the reductive sulphur assimilation pathway, absent in mammals, to synthesise cysteine. Reduction of virulence and decrease in antibiotic resistance have already been associated with mutations on the genes that codify cysteine biosynthetic enzymes. Therefore, inhibition of cysteine biosynthesis has emerged as a promising strategy to find new potential agents for the treatment of bacterial infection. Following our previous efforts to explore OASS inhibition and to expand and diversify our library, a scaffold hopping approach was carried out, with the aim of identifying a novel fragment for further development. This novel chemical tool, endowed with favourable pharmacological characteristics, was successfully developed, and a preliminary Structure-Activity Relationship investigation was carried out.