1,3-Dimethyl-5-propoxy-1H-pyrazole-4-carbaldehyde | 889867-92-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1,3-Dimethyl-5-propoxy-1H-pyrazole-4-carbaldehyde
• CAS: 889867-92-9
• 化学式: C₉H₁₄N₂O₂
• 分子量: 182.222
• InChiKey: KVCTYQYZUUHFKI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.33
• 重原子数：
  13.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  44.12
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  1,3-Dimethyl-5-propoxy-1H-pyrazole-4-carbaldehyde 、 methyl (E)-α-(methoxyimino)-2-(aminoxymethyl)benzeneacetate 在 溶剂黄146 作用下， 以 甲醇 为溶剂， 以66%的产率得到methyl (2E)-2-[2-[[(E)-(1,3-dimethyl-5-propoxypyrazol-4-yl)methylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
  参考文献：
  名称：

  Stereoselective Synthesis and Antifungal Activities of (E)-α-(Methoxyimino)benzeneacetate Derivatives Containing 1,3,5-Substituted Pyrazole Ring

  摘要：

  Thirteen novel ( E)- R-( methoxyimino) benzeneacetate derivatives, the analogues of strobilurins, which contain two pharmacophoric substructures of the methyl ( E)- methoxyiminoacetate moiety and 1,3,5-substituted pyrazole ring, were stereoselectively synthesized. It was found that the coupling reaction could give stereoselectively ( E: Z ca. 14: 1) the key intermediate material ( E)- methyl 2-( hydroxyimino)2- o- tolyl acetate ( 2). An X- ray crystallographic structure determination was carried out in a representative product. The preliminary bioassays indicated that all of the compounds 1 showed potent fungicidal activity against Rhizoctonia solani, Botrytis cinereapers, Gibberella zeae, Physalospora piricola, and Bipolaris mayclis.

  DOI：

  10.1021/jf060074f
• 作为产物：
  描述：

  1,3-二甲基-5-吡唑酮 在 三氯氧磷 作用下， 生成 1,3-Dimethyl-5-propoxy-1H-pyrazole-4-carbaldehyde
  参考文献：
  名称：

  Stereoselective Synthesis and Antifungal Activities of (E)-α-(Methoxyimino)benzeneacetate Derivatives Containing 1,3,5-Substituted Pyrazole Ring

  摘要：

  Thirteen novel ( E)- R-( methoxyimino) benzeneacetate derivatives, the analogues of strobilurins, which contain two pharmacophoric substructures of the methyl ( E)- methoxyiminoacetate moiety and 1,3,5-substituted pyrazole ring, were stereoselectively synthesized. It was found that the coupling reaction could give stereoselectively ( E: Z ca. 14: 1) the key intermediate material ( E)- methyl 2-( hydroxyimino)2- o- tolyl acetate ( 2). An X- ray crystallographic structure determination was carried out in a representative product. The preliminary bioassays indicated that all of the compounds 1 showed potent fungicidal activity against Rhizoctonia solani, Botrytis cinereapers, Gibberella zeae, Physalospora piricola, and Bipolaris mayclis.

  DOI：

  10.1021/jf060074f