methyl 1-(4-methoxyphenyl)-5-methyl-4-(morpholin-4-yl)-1H-pyrazole-3-carboxylate | 1444451-28-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: methyl 1-(4-methoxyphenyl)-5-methyl-4-(morpholin-4-yl)-1H-pyrazole-3-carboxylate
• 英文别名: Methyl 1-(4-methoxyphenyl)-5-methyl-4-(morpholin-4-yl)-1h-pyrazole-3-carboxylate；methyl 1-(4-methoxyphenyl)-5-methyl-4-morpholin-4-ylpyrazole-3-carboxylate
• CAS: 1444451-28-8
• 化学式: C₁₇H₂₁N₃O₄
• 分子量: 331.371
• InChiKey: QMNPDKJHBNFDGR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  65.8
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  3-氧代戊酸甲酯 在 sodium acetate 、 zinc(II) acetate dihydrate 、 magnesium sulfate 作用下， 以 N-甲基吡咯烷酮 、 二氯甲烷 为溶剂， 反应 160.39h， 生成 methyl 1-(4-methoxyphenyl)-5-methyl-4-(morpholin-4-yl)-1H-pyrazole-3-carboxylate
  参考文献：
  名称：

  A simple new hydrazine-free synthesis of methyl 1,4,5-trisubstituted 1H-pyrazole-3-carboxylates

  摘要：

  Conditions for successful syntheses of polysubstituted pyrazole-3-carboxylates have been found. The methodology consists in mixing equimolar amounts of diazonium tetrafluoroborates and enaminoesters in presence of sodium acetate. 1-Methylpyrrolidone has appeared to be the solvent of choice. The compounds prepared have been characterized by means of nuclear magnetic resonance (NMR) spectroscopy, elemental analysis, and in two cases, also by X-ray diffraction. The advantage of the methodology is a simple implementation without necessity of working under inert atmosphere. The presence of other functional groups enables further synthetic transformations of the products.

  DOI：

  10.1007/s00706-013-0962-2

文献信息

• A simple new hydrazine-free synthesis of methyl 1,4,5-trisubstituted 1H-pyrazole-3-carboxylates
  作者：Břetislav Brož、Zdeňka Padělková、Valerio Bertolasi、Petr Šimůnek

  DOI：10.1007/s00706-013-0962-2

  日期：2013.7

  Conditions for successful syntheses of polysubstituted pyrazole-3-carboxylates have been found. The methodology consists in mixing equimolar amounts of diazonium tetrafluoroborates and enaminoesters in presence of sodium acetate. 1-Methylpyrrolidone has appeared to be the solvent of choice. The compounds prepared have been characterized by means of nuclear magnetic resonance (NMR) spectroscopy, elemental analysis, and in two cases, also by X-ray diffraction. The advantage of the methodology is a simple implementation without necessity of working under inert atmosphere. The presence of other functional groups enables further synthetic transformations of the products.