2-(4-chlorophenyl)-6-phenylpyrazolo[1,5-a]pyrazin-4(5H)-one | 1338328-27-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(4-chlorophenyl)-6-phenylpyrazolo[1,5-a]pyrazin-4(5H)-one
• 英文别名: 2-(4-chlorophenyl)-6-phenyl-5H-pyrazolo[1,5-a]pyrazin-4-one
• CAS: 1338328-27-0
• 化学式: C₁₈H₁₂ClN₃O
• 分子量: 321.766
• InChiKey: QUZIACFPISCKKT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  46.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  ethyl 3-(4-chlorophenyl)-1-(2-oxo-2-phenylethyl)-1H-pyrazole-5-carboxylate 在 formamide 、 溶剂黄146 作用下， 以94%的产率得到2-(4-chlorophenyl)-6-phenylpyrazolo[1,5-a]pyrazin-4(5H)-one
  参考文献：
  名称：

  Synthesis, X-ray crystal structure and fluorescent spectra of novel pyrazolo[1,5-a]pyrazin-4(5H)-one derivatives

  摘要：

  A series of fluorescent compounds, containing pyrazolo[1,5-a]pyrazin-4(5H)-one moiety, were designed and synthesized from ethyl 1-(2-oxo-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylates. The structures of the compounds have been confirmed by IR, (1)H NMR, HRMS and X-ray crystal diffraction. The optical properties of the compounds were investigated by UV-vis absorption and fluorescence spectroscopy. The effect of pH on the UV-vis absorption of compound 2a in methanol-H(2)O solutions was studied and interpreted by theory calculation. The pK(a), value of compound 2a was determined by the absorption spectra. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2011.06.025

文献信息

• Synthesis, X-ray crystal structure and fluorescent spectra of novel pyrazolo[1,5-a]pyrazin-4(5H)-one derivatives
  作者：Liang-Wen Zheng、Zhong-Liang Gong、Wen-Long Liu、Ying-Rui Liu、Bao-Xiang Zhao

  DOI：10.1016/j.saa.2011.06.025

  日期：2011.10

  A series of fluorescent compounds, containing pyrazolo[1,5-a]pyrazin-4(5H)-one moiety, were designed and synthesized from ethyl 1-(2-oxo-2-phenylethyl)-3-phenyl-1H-pyrazole-5-carboxylates. The structures of the compounds have been confirmed by IR, (1)H NMR, HRMS and X-ray crystal diffraction. The optical properties of the compounds were investigated by UV-vis absorption and fluorescence spectroscopy. The effect of pH on the UV-vis absorption of compound 2a in methanol-H(2)O solutions was studied and interpreted by theory calculation. The pK(a), value of compound 2a was determined by the absorption spectra. (C) 2011 Elsevier B.V. All rights reserved.