Ethyl 5-[4-pyridyl]-4-chloropyrazole-3-carboxylate | 1029829-48-8

• 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 5-[4-pyridyl]-4-chloropyrazole-3-carboxylate
• 英文别名: ethyl 4-chloro-3-pyridin-4-yl-1H-pyrazole-5-carboxylate
• CAS: 1029829-48-8
• 化学式: C₁₁H₁₀ClN₃O₂
• 分子量: 251.672
• InChiKey: IBKFIXRJFCGEEG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  17
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  67.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Ethyl 5-[4-pyridyl]-4-chloropyrazole-3-carboxylate 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 以37%的产率得到(4-chloro-3-pyridin-4-yl-1H-pyrazol-5-yl)methanol
  参考文献：
  名称：

  Biaryl ethers as potent allosteric inhibitors of reverse transcriptase and its key mutant viruses: Aryl substituted pyrazole as a surrogate for the pyrazolopyridine motif

  摘要：

  Biaryl ethers were recently reported as potent NNRTIs. Herein, we disclose a detailed effort to modify the previously reported compound 1. We have designed and synthesized a series of novel pyrazole derivatives as a surrogate for pyrazolopyridine motif that were potent inhibitors of HIV-1 RT with nanomolar intrinsic activity on the WT and key mutant enzymes and potent antiviral activity in infected cells. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.083
• 作为产物：
  描述：

  3-吡啶-4-基-1H-吡唑-5-羧酸乙酯 在 N-氯代丁二酰亚胺 、 sodium hydroxide 作用下， 以 四氢呋喃 为溶剂， 以59%的产率得到Ethyl 5-[4-pyridyl]-4-chloropyrazole-3-carboxylate
  参考文献：
  名称：

  Biaryl ethers as potent allosteric inhibitors of reverse transcriptase and its key mutant viruses: Aryl substituted pyrazole as a surrogate for the pyrazolopyridine motif

  摘要：

  Biaryl ethers were recently reported as potent NNRTIs. Herein, we disclose a detailed effort to modify the previously reported compound 1. We have designed and synthesized a series of novel pyrazole derivatives as a surrogate for pyrazolopyridine motif that were potent inhibitors of HIV-1 RT with nanomolar intrinsic activity on the WT and key mutant enzymes and potent antiviral activity in infected cells. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.083