3-(3,4,5-trimethoxyphenyl)-5-(3,4-methylenedioxyphenyl)-4-hydroxy-4,5-dihydro-1H-pyrazole | 851729-22-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: 3-(3,4,5-trimethoxyphenyl)-5-(3,4-methylenedioxyphenyl)-4-hydroxy-4,5-dihydro-1H-pyrazole
• 英文别名: 5-(1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol
• CAS: 851729-22-1
• 化学式: C₁₉H₂₀N₂O₆
• 分子量: 372.378
• InChiKey: JNPPHNFNNDWCMF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  27
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  90.8
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  3-(3,4,5-trimethoxyphenyl)-5-(3,4-methylenedioxyphenyl)-4-hydroxy-4,5-dihydro-1H-pyrazole 在 硫酸 、 溶剂黄146 作用下， 生成 3-(3,4,5-trimethoxyphenyl)-5-(3,4-methylenedioxyphenyl)-1H-pyrazole
  参考文献：
  名称：

  Synthesis and biological evaluation of chalcones and their derived pyrazoles as potential cytotoxic agents

  摘要：

  A series of substituted chalcones and their corresponding pyrazoles were synthesized and evaluated for in vitro cytotoxic activity against a panel of human cancer cell lines. Out of 93 compounds screened, 8 compounds, 1s, 3i,j,n, 4i,j,n and 4s, showed marked activity. Compounds 4j,n and 4s were found to be the most promising in this study. SAR is also discussed. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.121
• 作为产物：
  描述：

  [3-(1,3-Benzodioxol-5-yl)oxiran-2-yl]-(3,4,5-trimethoxyphenyl)methanone 在 N₂H₅⁽¹⁺⁾*OOH^(1-)=N₂H₅OOH 作用下， 以 乙醇 为溶剂， 生成 3-(3,4,5-trimethoxyphenyl)-5-(3,4-methylenedioxyphenyl)-4-hydroxy-4,5-dihydro-1H-pyrazole
  参考文献：
  名称：

  Synthesis and biological evaluation of chalcones and their derived pyrazoles as potential cytotoxic agents

  摘要：

  A series of substituted chalcones and their corresponding pyrazoles were synthesized and evaluated for in vitro cytotoxic activity against a panel of human cancer cell lines. Out of 93 compounds screened, 8 compounds, 1s, 3i,j,n, 4i,j,n and 4s, showed marked activity. Compounds 4j,n and 4s were found to be the most promising in this study. SAR is also discussed. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.03.121

文献信息

• Synthesis of 3,5‐Diphenyl‐1<i>H</i>‐Pyrazoles
  作者：B. A. Bhat、S. C. Puri、M. A. Qurishi、K. L. Dhar、G. N. Qazi

  DOI：10.1081/scc-200054225

  日期：2005.4.1

  An efficient and convenient synthesis of 3,5-diphenyl-IH-pyrazoles from chalcones by the action of hydrazine hydrate on chalcone-epoxide followed by simultaneous dehydration is reported.