4-hydroxy-2,5-dimethyl-2H-pyrazole-3-carboxylic acid ethyl ester | 32682-87-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-hydroxy-2,5-dimethyl-2H-pyrazole-3-carboxylic acid ethyl ester
• 英文别名: ethyl 1,3-dimethyl-4-hydroxypyrazole-5-carboxylate；ethyl 4-hydroxy-2,5-dimethylpyrazole-3-carboxylate
• CAS: 32682-87-4
• 化学式: C₈H₁₂N₂O₃
• 分子量: 184.195
• InChiKey: PCPJPGPCYBOZQN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  64.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  溴甲苯 、 4-hydroxy-2,5-dimethyl-2H-pyrazole-3-carboxylic acid ethyl ester 以 N-甲基乙酰胺 为溶剂， 生成 ethyl 4-benzyloxy-1,3-dimethylpyrazol-5-carboxylate
  参考文献：
  名称：

  Pyrazolyl acrylic acid derivatives, useful as systemic fungicides for

  摘要：

  一种具有植物杀菌活性的吡唑基丙烯酸衍生物，其化学式为（I）：其中：R.sub.1和R.sub.2独立地为氢或C.sub.1-C.sub.5烷基；A是以下式的基团：其中X独立地为氢；卤素；氰基；硝基；C.sub.1-C.sub.10烷基，C.sub.2-C.sub.11烯基，C.sub.1-C.sub.10烷氧基，C.sub.2-C.sub.11烯氧基，C.sub.2-C.sub.11炔氧基，C.sub.2-C.sub.11烷基羰基或C.sub.2-C.sub.11烷基羰氧基，可选地取代有一个或多个选自卤素、硝基、氰基、三氟甲基和C.sub.1-C.sub.5烷氧基的取代基；或C.sub.7-C.sub.13芳基羰基，C.sub.4-C.sub.9环烷基羰氧基，C.sub.7-C.sub.13芳基羰氧基，C.sub.6-C.sub.12芳基，C.sub.6-C.sub.12芳氧基，C.sub.2-C.sub.13杂芳基，其中有1-3个氧、硫或氮的杂原子，C.sub.2-C.sub.13杂芳氧基，其中有1-3个氧、硫或氮的杂原子，C.sub.7-C.sub.12芳基烷基或C.sub.7-C.sub.12芳基氧基，可选地取代有一个或多个选自卤素、硝基、氰基、三氟甲基、C.sub.1-C.sub.5烷基和C.sub.1-C.sub.5烷氧基的取代基；m为1或2；n为1-5的整数；或两个X可与它们连接的苯环或噻唑环一起形成融合环；B为甲氧羰基或氰基。

  公开号：

  US05055477A1

文献信息

• Pyrazolyl derivatives
  申请人：Mitsubishi Kasei Corporation

  公开号：US05128481A1

  公开（公告）日：1992-07-07

  A pyrazolyl acrylic acid derivative having plant fungicidal activity of formula (I): ##STR1## wherein: R.sub.1 and R.sub.2 are independently hydrogen or C.sub.1 -C.sub.5 alkyl; A is a group of the formula: ##STR2## wherein X is independently hydrogen; halogen; cyano; nitro; C.sub.1 -C.sub.10 alkyl, C.sub.2 -C.sub.11 alkenyl, C.sub.1 -C.sub.10 alkoxy, C.sub.2 -C.sub.11 alkenyloxy, C.sub.2 -C.sub.11 alkynyloxy, C.sub.2 -C.sub.11 alkylcarbonyl or C.sub.2 -C.sub.11 alkylcarbonyloxy optionally substituted with one or more substituents selected from halogen, nitro, cyano, trifluoromethyl and C.sub.1 -C.sub.5 alkoxy; or C.sub.7 -C.sub.13 arylcarbonyl, C.sub.4 -C.sub.9 cycloalkylcarbonyloxy, C.sub.7 -C.sub.13 arylcarbonyloxy, C.sub.6 -C.sub.12 aryl, C.sub.6 -C.sub.12 aryloxy, C.sub.2 -C.sub.13 heteroaryl having 1-3 heteroatom(s) selected from oxygen, sulfur, and nitrogen, C.sub.2 -C.sub.13 heteroaryloxy having 1-3 heteroatom(s) selected from oxygen, sulfur, and nitrogen, C.sub.7 -C.sub.12 aralkyl or C.sub.7 -C.sub.12 aralkyloxy optionally substitutes with one or more substituents selected from halogen, nitro, cyano, trifluoromethyl, C.sub.1 -C.sub.5 alkyl, and C.sub.1 -C.sub.5 alkoxy; m is 1 or 2; and n is an integer of 1-5; or two Xs may form a fused ring together with the benzene ring or thiazole ring to which they are attached; and B is methoxycarbonyl or cyano.

  一种具有植物杀菌活性的吡唑基丙烯酸衍生物，其化学式为(I)：##STR1## 其中：R.sub.1和R.sub.2独立地表示氢或C.sub.1-C.sub.5烷基；A表示下列式的基团：##STR2## 其中，X独立地表示氢、卤素、氰基、硝基、C.sub.1-C.sub.10烷基、C.sub.2-C.sub.11烯基、C.sub.1-C.sub.10烷氧基、C.sub.2-C.sub.11烯氧基、C.sub.2-C.sub.11炔氧基、C.sub.2-C.sub.11烷基羰基或C.sub.2-C.sub.11烷基羰氧基，所述基团可以选择一个或多个取代基，所述取代基被选择自卤素、硝基、氰基、三氟甲基和C.sub.1-C.sub.5烷氧基；或C.sub.7-C.sub.13芳基羰基、C.sub.4-C.sub.9环烷基羰氧基、C.sub.7-C.sub.13芳基羰氧基、C.sub.6-C.sub.12芳基、C.sub.6-C.sub.12芳基氧基、C.sub.2-C.sub.13杂芳基，其具有1-3个从氧、硫和氮中选择的杂原子，C.sub.2-C.sub.13杂芳基氧基，其具有1-3个从氧、硫和氮中选择的杂原子，C.sub.7-C.sub.12芳基烷基或C.sub.7-C.sub.12芳基烷氧基，可以选择一个或多个取代基，所述取代基被选择自卤素、硝基、氰基、三氟甲基、C.sub.1-C.sub.5烷基和C.sub.1-C.sub.5烷氧基；m为1或2；n为1-5的整数；或两个X可以与它们连接的苯环或噻唑环一起形成融合环；B为甲氧基羰基或氰基。
• New pyrazolyl acrylic acid derivatives, useful as systemic fungicides for plant and material protection
  申请人：Mitsubishi Chemical Corporation

  公开号：EP0433899A1

  公开（公告）日：1991-06-26

  A pyrazolyl acrylic acid derivative having plant fungicidal activity of formula (I): wherein: R1 and R2 are independently hydrogen or C1 - Cs alkyl; A is a group of the formula: wherein X is independently hydrogen; halogen, cyano; nitro; C1 - C1 o alkyl, C2 - C11 alkenyl, C1 - C1 o alkoxy, C2 - C11 alkenyloxy, C2 - C11 alkynyloxy, C2 - C11 alkylcarbonyl or C2 - C11 alkylcarbonyloxy optionally substituted with one or more substituents selected from halogen, nitro, cyano, trifluoromethyl and C1 - Cs alkoxy; or C7 - C13 arylcarbonyl, C4 - Cs cycloalkylcarbonyloxy, C7- C13 arylcarbonyloxy, C6 = C12 aryl, C6 - C12 aryloxy, C2 - C13 heteroaryl having 1 - 3 heteroatom(s) selected from oxygen, sulfur, and nitrogen, C2 -C13 heteroaryloxy having 1 - 3 heteroatom(s) selected from oxygen, sulfur, and nitrogen, C7 - C12 aralkyl or C7 - C12 aralkyloxy optionally substitutes with one or more substituents selected from halogen, nitro, cyano, trifluoromethyl, C1 - C5 alkyl, and C1 - Cs alkoxy; m is 1 or 2; and n is a integer of 1 - 5; or two Xs may form a fused ring together with the benzene ring or thiazole ring to which they are attached; and B is methoxycarbonyl or cyano.

  一种具有植物杀菌活性的式(I)的吡唑基丙烯酸衍生物： 其中 R1 和 R2 独立地为氢或 C1 - Cs 烷基； A 是式中的基团： 其中 X 独立地为氢、卤素、氰基、硝基、C1 - C1 o 烷基、C2 - C11 烯基、C1 - C1 o 烷氧基、C2 - C11 烯氧基、C2 - C11 烷炔氧基、C2 - C11 烷羰基或 C2 - C11 烷羰氧基，任选被一个或多个选自卤素、硝基、氰基、三氟甲基和 C1 - Cs 烷氧基的取代基取代；或 C7 - C13 芳羰基、C4 - Cs 环烷基羰氧基、C7 - C13 芳羰氧基、C6 = C12 芳基、C6 - C12 芳氧基、具有 1 - 3 个选自氧、硫和氮的杂原子的 C2 - C13 杂芳基、具有 1 - 3 个选自氧、硫和氮的杂原子的 C2 -C13 杂芳基氧基，C7 - C12 芳烷基或 C7 - C12 芳氧基可任选取代一个或多个选自卤素、硝基、氰基、三氟甲基、C1 - C5 烷基和 C1 - Cs 烷氧基的取代基；m 是 1 或 2；n 是 1 - 5 的整数；或两个 X 可与所连接的苯环或噻唑环一起形成一个融合环；以及 B 是甲氧羰基或氰基。
• US5055477A
  申请人：——

  公开号：US5055477A

  公开（公告）日：1991-10-08
• US5128481A
  申请人：——

  公开号：US5128481A

  公开（公告）日：1992-07-07