3-n-hexyl-5-ethoxycarbonyl-1H-pyrazole | 914292-20-9

• 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-n-hexyl-5-ethoxycarbonyl-1H-pyrazole
• 英文别名: ethyl 3-hexyl-1H-pyrazole-5-carboxylate；ethyl 5-hexyl-1H-pyrazole-3-carboxylate
• CAS: 914292-20-9
• 化学式: C₁₂H₂₀N₂O₂
• 分子量: 224.303
• InChiKey: AANINUGGAAGQMR-UHFFFAOYSA-N

物化性质

• 沸点：
  369.8±30.0 °C(Predicted)
• 密度：
  1.047±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  16
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  55
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-n-hexyl-5-ethoxycarbonyl-1H-pyrazole 生成 3-hexylpyrazole-5-carboxylic acid
  参考文献：
  名称：

  Agonist lead identification for the high affinity niacin receptor GPR109a

  摘要：

  A strategy for lead identification of new agonists of GPR109a, starting from known compounds shown to activate the receptor, is described. Early compound triage led to the formulation of a binding hypothesis and eventually to our focus on a series of pyrazole acid derivatives. Further elaboration of these compounds provided a series of 5,5-fused pyrazoles to be used as lead compounds for further optimization. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.06.028
• 作为产物：
  描述：

  仲辛酮 在 肼 作用下， 以 乙醇 为溶剂， 生成 3-n-hexyl-5-ethoxycarbonyl-1H-pyrazole
  参考文献：
  名称：

  Agonist lead identification for the high affinity niacin receptor GPR109a

  摘要：

  A strategy for lead identification of new agonists of GPR109a, starting from known compounds shown to activate the receptor, is described. Early compound triage led to the formulation of a binding hypothesis and eventually to our focus on a series of pyrazole acid derivatives. Further elaboration of these compounds provided a series of 5,5-fused pyrazoles to be used as lead compounds for further optimization. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.06.028

文献信息

• Synthesis of Fatty Trichloromethyl-β-diketones and New 1<i>H</i>-Pyrazoles as Unusual FAMEs and FAEEs
  作者：Alex F. C. Flores、Rogerio F. Blanco、Alynne A. Souto、Juliana L. Malavolta、Darlene C. Flores

  DOI：10.5935/0103-5053.20130237

  日期：——

  The efficient synthesis of new fatty 1,1,1-trichloro-4-methoxy-3-alken-2-ones [Cl3CC(O)C(R-2)=C(R-1)OMe, where R-1=n-hexyl, heptyl, nonyl, undecyl, tridecyl and R-2 = H] and 1,1,1-trichloro-2,4-alkanediones [Cl3CC(O)(CHRC)-C-2(O)R-1, where R-1 = n-pentyl and R-2 = Me, R-1 = Et and R-2 = n-butyl, R-1 = n-butyl and R-2 = n-propyl] in good yields (85-95%) from acetal acylation with trichloroacetyl chloride is reported. The fatty 1,1,1-trichloro-4-methoxy-3-alken-2-ones and 1,1,1-trichloro-2,4-alkanediones were reacted with hydrazine hydrochloride, leading to respective 1H-pyrazole-5-carboxylates, unusual class of fatty acid methyl (FAMEs) and ethyl (FAEEs) esters. Their structures were confirmed by elemental analysis and H-1 and C-13 nuclear magnetic resonance (NMR). The fatty 1,1,1-trichloro-4-methoxy-3-alken-2-ones and 1H-pyrazole derivatives are new oleochemicals with potentially interesting and differential properties.
• Microwave-Assisted Synthesis of Pyrazoles by 1,3-Dipolar Cycloaddition of Diazo Compounds to Acetylene Derivatives
  作者：Mirjana Eckert-Maksic、Irena Zrinski、Marina Juribasic

  DOI：10.3987/com-06-10803

  日期：——