4-benzoyl-1-methyl-5-phenyl-1H-pyrazole-3-carbonitrile | 851083-46-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-benzoyl-1-methyl-5-phenyl-1H-pyrazole-3-carbonitrile
• 英文别名: 4-Benzoyl-1-methyl-5-phenylpyrazole-3-carbonitrile
• CAS: 851083-46-0
• 化学式: C₁₈H₁₃N₃O
• 分子量: 287.321
• InChiKey: JWHUFLFICSFPAA-UHFFFAOYSA-N

物化性质

• 熔点：
  169 °C(Solv: methanol (67-56-1))
• 沸点：
  556.5±50.0 °C(Predicted)
• 密度：
  1.17±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  58.7
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-benzoyl-1-methyl-5-phenyl-1H-pyrazole-3-carbonitrile 在 肼 作用下， 以 正丁醇 为溶剂， 反应 6.0h， 以45%的产率得到2-Methyl-3,4-diphenyl-pyrazolo[3,4-d]pyridazin-7-amine
  参考文献：
  名称：

  Antibacterial and antifungal activities of new pyrazolo[3,4-d]pyridazin derivatives

  摘要：

  Several new pyrazolo[3,4-d]pyridazin derivatives were prepared by the reaction of two new 1H-pyrazole-3-carboxylic acids and various hydrazines. The compounds were tested for antimicrobial activities against Gram-negative, Gram-positive bacteria and fungi. The compounds named as 7e, f had the highest antimicrobial activities against Gram-negative, Gram-positive bacteria and fungi with minimum inhibitory concentrations in the range of 0.31 to < 0.0024 mg ml(-1). (c) 2005 Elsevier SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2004.12.001
• 作为产物：
  描述：

  4-benzoyl-5-phenyl-furan-2,3-dione 在 氯化亚砜 、 氨 作用下， 以 四氯化碳 、 N,N-二甲基甲酰胺 、 苯 为溶剂， 反应 6.5h， 生成 4-benzoyl-1-methyl-5-phenyl-1H-pyrazole-3-carbonitrile
  参考文献：
  名称：

  Antibacterial and antifungal activities of new pyrazolo[3,4-d]pyridazin derivatives

  摘要：

  Several new pyrazolo[3,4-d]pyridazin derivatives were prepared by the reaction of two new 1H-pyrazole-3-carboxylic acids and various hydrazines. The compounds were tested for antimicrobial activities against Gram-negative, Gram-positive bacteria and fungi. The compounds named as 7e, f had the highest antimicrobial activities against Gram-negative, Gram-positive bacteria and fungi with minimum inhibitory concentrations in the range of 0.31 to < 0.0024 mg ml(-1). (c) 2005 Elsevier SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2004.12.001

文献信息

• Syntheses of some new 1H-pyrazole, pyridazin-3(2H)-one, and oxazin-4-one derivatives
  作者：Esvet Akbaş、Furgan Aslano??lu

  DOI：10.1002/hc.20170

  日期：——

  The new 1H-pyrazole-3-carboxylic acid 2, pyridazin-3(2H)-one 3, and their various derivatives were prepared by the reactions of the 4-benzoyl-5-phenyl-2,3-dihydro-2,3-furandione 1 and 2,5-dichlorophenylhydrazine. Pyrazolo[3,4-d]pyridazine 7 was obtained from cyclization of the pyrazole-3-carboxylic acid 2 with 2,5-dichlorophenylhydrazine. The reaction of 1 and pyrazole-3-carbonitriles 6 gave the new

  通过4-苯甲酰基-5-苯基-2,3-二氢-2,3的反应制备了新型1H-吡唑-3-羧酸2、哒嗪-3(2H)-one 3及其各种衍生物-呋喃二酮 1 和 2,5-二氯苯肼。吡唑并[3,4-d]哒嗪7由吡唑-3-羧酸2与2,5-二氯苯肼环化得到。1 和 pyrazole-3-carbonitriles 6 反应得到新的 oxazin-4-one 9 衍生物。化合物的结构基于元素分析、质量、IR、1H 和 13C NMR 光谱进行表征。© 2006 Wiley Periodicals, Inc. 杂原子化学 17:8–12, 2006; 在线发表于 Wiley InterScience (www.interscience.wiley.com)。DOI 10.1002/hc.20170
• Synthesis and antibacterial activity of 4-benzoyl-1-methyl-5-phenyl-1H-pyrazole-3-carboxylic acid and derivatives
  作者：Esvet Akbas、Ismet Berber、Ahmet Sener、Beybala Hasanov

  DOI：10.1016/j.farmac.2004.09.003

  日期：2005.1

  Some new 1H-pyrazole-3-carboxylic acid and pyridazinone derivatives were synthesized and evaluated for their antibacterial activities against Bacillus cereus ATCC 7064, Staphylococcus aureus ATCC 6538, Escherichia coli ATCC 4230 and Pseudomonas putida using tube dilution method. The minimal inhibitory concentrations (MICs) experiments revealed that all chemical compounds showed inhibitor effects on the growth of the test microorganisms. Moreover, the results of this research showed that the compound named as 5c was the best compound in the series, exhibiting antibacterial activity against both Gram-positive and Gram-negative bacteria.
• Antibacterial and antifungal activities of new pyrazolo[3,4-d]pyridazin derivatives
  作者：Esvet Akbas、Ismet Berber

  DOI：10.1016/j.ejmech.2004.12.001

  日期：2005.4

  Several new pyrazolo[3,4-d]pyridazin derivatives were prepared by the reaction of two new 1H-pyrazole-3-carboxylic acids and various hydrazines. The compounds were tested for antimicrobial activities against Gram-negative, Gram-positive bacteria and fungi. The compounds named as 7e, f had the highest antimicrobial activities against Gram-negative, Gram-positive bacteria and fungi with minimum inhibitory concentrations in the range of 0.31 to < 0.0024 mg ml(-1). (c) 2005 Elsevier SAS. All rights reserved.