3-ethoxycarbonyl-5-methyl-1-(4-methylphenyl)pyrazolo-4-oyl hydroximoyl chloride | 202408-49-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-ethoxycarbonyl-5-methyl-1-(4-methylphenyl)pyrazolo-4-oyl hydroximoyl chloride
• CAS: 202408-49-9
• 化学式: C₁₆H₁₆ClN₃O₄
• 分子量: 349.774
• InChiKey: RPNABSDKTJCBEI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.88
• 重原子数：
  24.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  93.78
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  3-ethoxycarbonyl-5-methyl-1-(4-methylphenyl)pyrazolo-4-oyl hydroximoyl chloride 在 sodium ethanolate 、 一水合肼 作用下， 以 乙醇 为溶剂， 反应 4.0h， 生成 4-(4-Acetyl-5-methyl-isoxazol-3-yl)-3-methyl-2-p-tolyl-2,6-dihydro-pyrazolo[3,4-d]pyridazin-7-one
  参考文献：
  名称：

  Heterocycles from Pyrazoloylhydroximoyl Chloride: Synthesis of Certain Quinoxaline, Benzothiadiazine, Benzoxadiazine, Quinazolinone, Imidazo[1,2-a]pyridine, Imidazo[1,2-a]pyrimidine, Isoxazole, Pyrazolo[3,4-d]pyridazine and Pyrrolidino[3,4-d]isoxazolin-4,

  摘要：

  Abstract3‐Ethoxycarbonyl‐5‐methyl‐1‐(4‐methylphenyl)‐4‐pyrazoloylhydroximoyl chloride (1) reacted with o‐phenylenediamine, o‐aminothiophenol, o‐aminophenol and methyl anthranilate to afford 3‐nitrosoquinoxaline, benzothiadiazine, benzoxadiazine, and 3‐hydroxyquinazoline, respectively. Imidazo[1,2‐a]pyridine, imidazo[1,2‐a]pyrimidine and isoxazole derivatives were obtained via the reaction of 1 with 2‐aminopyridine, 2‐aminopyrimidine and the appropriate active methylene compounds, respectively. Pyrazolo[3,4‐d]pyridazines, and pyrrolidino[3,4‐d]isoxazolines derivatives were also synthesized. The structures of the newly synthesized compounds were established on the basis of spectral data and alternate synthesis whenever possible.

  DOI：

  10.1002/jccs.199700095
• 作为产物：
  描述：

  [2-(3-Ethoxycarbonyl-5-methyl-1-p-tolyl-1H-pyrazol-4-yl)-2-oxo-ethyl]-dimethyl-sulfonium; bromide 在 盐酸 、 sodium nitrite 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 3.0h， 以70%的产率得到3-ethoxycarbonyl-5-methyl-1-(4-methylphenyl)pyrazolo-4-oyl hydroximoyl chloride
  参考文献：
  名称：

  Heterocycles from Pyrazoloylhydroximoyl Chloride: Synthesis of Certain Quinoxaline, Benzothiadiazine, Benzoxadiazine, Quinazolinone, Imidazo[1,2-a]pyridine, Imidazo[1,2-a]pyrimidine, Isoxazole, Pyrazolo[3,4-d]pyridazine and Pyrrolidino[3,4-d]isoxazolin-4,

  摘要：

  Abstract3‐Ethoxycarbonyl‐5‐methyl‐1‐(4‐methylphenyl)‐4‐pyrazoloylhydroximoyl chloride (1) reacted with o‐phenylenediamine, o‐aminothiophenol, o‐aminophenol and methyl anthranilate to afford 3‐nitrosoquinoxaline, benzothiadiazine, benzoxadiazine, and 3‐hydroxyquinazoline, respectively. Imidazo[1,2‐a]pyridine, imidazo[1,2‐a]pyrimidine and isoxazole derivatives were obtained via the reaction of 1 with 2‐aminopyridine, 2‐aminopyrimidine and the appropriate active methylene compounds, respectively. Pyrazolo[3,4‐d]pyridazines, and pyrrolidino[3,4‐d]isoxazolines derivatives were also synthesized. The structures of the newly synthesized compounds were established on the basis of spectral data and alternate synthesis whenever possible.

  DOI：

  10.1002/jccs.199700095