5-amino-1-(4-methoxybenzoyl)-3-methylpyrazole | 1072097-04-1

• 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: 5-amino-1-(4-methoxybenzoyl)-3-methylpyrazole
• 英文别名: 5-Amino-1-(4-methoxybenzoyl)-3-methylpyrazole；(5-amino-3-methylpyrazol-1-yl)-(4-methoxyphenyl)methanone
• CAS: 1072097-04-1
• 化学式: C₁₂H₁₃N₃O₂
• 分子量: 231.254
• InChiKey: JQCNNLRQYOOLMT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  70.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-aminocrotononitrile 、 对甲氧基苯甲酰肼 在 sodium acetate 作用下， 以 乙醇 为溶剂， 反应 2.0h， 以90%的产率得到5-amino-1-(4-methoxybenzoyl)-3-methylpyrazole
  参考文献：
  名称：

  A hydrogen-bonded chain of rings in 5-amino-1-(4-methoxybenzoyl)-3-methylpyrazole and a three-dimensional hydrogen-bonded framework in 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole

  摘要：

  The molecules of 5-amino-1-(4-methoxybenzoyl)-3-methylpyrazole, C12H13N3O2, (I), and 5-amino-3-methyl-1-(2-nitrobenzoyl) pyrazole, C11H10N4O3, (II), both contain intramolecular N-H center dot center dot center dot O hydrogen bonds. The molecules of (I) are linked into a chain of rings by a combination of N-H center dot center dot center dot N and N-H center dot center dot center dot pi(arene) hydrogen bonds, while those of (II) are linked into a three-dimensional framework structure by N-H center dot center dot center dot N and C-H center dot center dot center dot O hydrogen bonds.

  DOI：

  10.1107/s0108270107067522

文献信息

• Synthesis of novel 5-amino-1-aroylpyrazoles
  作者：Jairo Quiroga、Jaime Portilla、Rodrigo Abonía、Braulio Insuasty、Manuel Nogueras、Justo Cobo

  DOI：10.1016/j.tetlet.2008.07.166

  日期：2008.10

  A series of 5-amino-1-aroylpyrazoles 3 are synthesized directly by the reaction of beta-aminocrotononitrile 1 with some structures containing the hydrazine moiety (X-NHNH2) 2 by refluxing ethanol in presence of sodium acetate. When semicarbazide 3i was used (X = CONH2), the reaction afforded the unexpected 7-aminopyrazolo[1,5-a]pyrimidine 4. (C) 2008 Elsevier Ltd. All rights reserved.
• A hydrogen-bonded chain of rings in 5-amino-1-(4-methoxybenzoyl)-3-methylpyrazole and a three-dimensional hydrogen-bonded framework in 5-amino-3-methyl-1-(2-nitrobenzoyl)pyrazole
  作者：Jairo Quiroga、Jaime Portilla、John N. Low、Justo Cobo、Christopher Glidewell

  DOI：10.1107/s0108270107067522

  日期：2008.2.15

  The molecules of 5-amino-1-(4-methoxybenzoyl)-3-methylpyrazole, C12H13N3O2, (I), and 5-amino-3-methyl-1-(2-nitrobenzoyl) pyrazole, C11H10N4O3, (II), both contain intramolecular N-H center dot center dot center dot O hydrogen bonds. The molecules of (I) are linked into a chain of rings by a combination of N-H center dot center dot center dot N and N-H center dot center dot center dot pi(arene) hydrogen bonds, while those of (II) are linked into a three-dimensional framework structure by N-H center dot center dot center dot N and C-H center dot center dot center dot O hydrogen bonds.