3-benzoylamino-1-(2,4,6-trichlorophenyl)-4,5-dihydropyrazol-5-one | 40480-57-7

• 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: 3-benzoylamino-1-(2,4,6-trichlorophenyl)-4,5-dihydropyrazol-5-one
• 英文别名: 1-(2',4',6'-Trichlorophenyl)-3-benzamidopyrazolone-5；5-benzoylamino-2-(2,4,6-trichloro-phenyl)-1,2-dihydro-pyrazol-3-one；N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
• CAS: 40480-57-7
• 化学式: C₁₆H₁₀Cl₃N₃O₂
• 分子量: 382.633
• InChiKey: XQDZKWGLVPNGRB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  24
• 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：
  61.8
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  苯甲酰氯 、 3-benzoylamino-1-(2,4,6-trichlorophenyl)-4,5-dihydropyrazol-5-one 在 calcium hydroxide 作用下， 以 1,4-二氧六环 为溶剂， 反应 0.5h， 以47%的产率得到3-benzoylamino-5-benzoyloxy-1-(2,4,6-trichlorophenyl)pyrazole
  参考文献：
  名称：

  摘要：

  The structure of acylamino derivatives of 1-(2,4,6-trichlorophenyl)-4,5-dihydropyrazol-5-one was studied by X-ray diffraction. 3-Acetylamino-1- (2,4,6-trichlorophenyl)-4,5-dihydropyrazol-5-one and 3-benzoylamino-1-(2,4,6-trichlorophenyl)-4,5-dihydropyrazol-5-one exist in crystal as CH tautomers. The nature and number of acylamino groups were found to affect the nature of intermolecular hydrogen bonds in the crystals studied.

  DOI：

  10.1023/a:1026195122027

文献信息

• A METHOD FOR PREPARING 2-PYRAZOLIN-5-ONES FROM 1,2,4-OXADIAZOLES
  申请人：EASTMAN KODAK COMPANY (a New Jersey corporation)

  公开号：EP0067845A1

  公开（公告）日：1982-12-29
• EP0067845A4
  申请人：——

  公开号：EP0067845A4

  公开（公告）日：1983-04-25
• US4345085A
  申请人：——

  公开号：US4345085A

  公开（公告）日：1982-08-17
• [EN] A METHOD FOR PREPARING 2-PYRAZOLIN-5-ONES FROM 1,2,4-OXADIAZOLES
  申请人：EASTMAN KODAK COMPANY

  公开号：WO1982002198A1

  公开（公告）日：1982-07-08

  (EN) The method comprises forming a liquid reaction system of a base catalyst and a 1,2,4-oxadiazole in an organic liquid reaction medium and heating the reaction system to a temperature sufficient to cause the 1,2,4-oxadiazole to be rearranged to a 2-pyrazolin-5-one. (FR) Le procede consiste a former un systeme liquide de reaction d'un catalyseur de base et un 1,2,4-oxadiazole dans un milieu de reaction liquide organique et a chauffer le systeme de reaction jusqu'a une temperature suffisante pour provoquer la transformation de 1,2, 4-oxadiazole en 2-pyrazoline-5-one.
• ——
  作者：O. N. Kataeva、I. A. Litvinov、D. B. Krivolapov、O. A. Lodochnikova、Sh. H. Abdel-Hafez、A. I. Movchan、G. A. Chmutova

  DOI：10.1023/a:1026195122027

  日期：——

  The structure of acylamino derivatives of 1-(2,4,6-trichlorophenyl)-4,5-dihydropyrazol-5-one was studied by X-ray diffraction. 3-Acetylamino-1- (2,4,6-trichlorophenyl)-4,5-dihydropyrazol-5-one and 3-benzoylamino-1-(2,4,6-trichlorophenyl)-4,5-dihydropyrazol-5-one exist in crystal as CH tautomers. The nature and number of acylamino groups were found to affect the nature of intermolecular hydrogen bonds in the crystals studied.