1-(5-chloro-2-hydroxybenzyl)-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester | 851205-62-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(5-chloro-2-hydroxybenzyl)-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester
• 英文别名: 1-(5-chloro-2-hydroxy-benzyl)-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester；ethyl 1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methyl-1H-pyrazole-3-carboxylate；ethyl 1-[(5-chloro-2-hydroxyphenyl)methyl]-5-methylpyrazole-3-carboxylate
• CAS: 851205-62-4
• 化学式: C₁₄H₁₅ClN₂O₃
• 分子量: 294.738
• InChiKey: USSRPICQDQQPDW-UHFFFAOYSA-N

物化性质

• 沸点：
  462.6±45.0 °C(Predicted)
• 密度：
  1.30±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 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：

  1-(5-chloro-2-hydroxybenzyl)-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester 在 盐酸 、 sodium hydroxide 、 乙醇 、 叠氮磷酸二苯酯 、 水 、 potassium carbonate 、 三乙胺 作用下， 以 1,4-二氧六环 、 丙酮 为溶剂， 反应 43.5h， 生成 1-({5-chloro-2-[(phenylmethyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazol-3-amine
  参考文献：
  名称：

  WO2006/114313

  摘要：

  公开号：
• 作为产物：
  描述：

  N'-(5-chloro-2-hydroxybenzyl)hydrazinecarboxylic acid tert-butyl ester 在 溶剂黄146 、 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 生成 1-(5-chloro-2-hydroxybenzyl)-5-methyl-1H-pyrazole-3-carboxylic acid ethyl ester
  参考文献：
  名称：

  Identification of novel pyrazole acid antagonists for the EP1 receptor

  摘要：

  The discovery, synthesis and structure-activity relationship (SAR) of a novel series of EP1 receptor antagonists is described. Pyrazole acid 4, identified from a chemical array, had desirable physicochemical properties, an excellent in vitro microsomal inhibition and cytochrome P450 (CYP450) profile and good exposure levels in blood. This compound had an ED50 of 1.3 mg/kg in a rat pain model. A range of more potent analogues in the in vitro assay was identified using efficient array chemistry. These EP1 antagonists have potential as agents in the treatment of PGE(2) mediated pain. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.06.086

文献信息

• COMPOUNDS ACTING AT MULTIPLE PROSTAGLANDIN RECEPTORS GIVING A GENERAL ANTI-INFLAMMATORY RESPONSE
  申请人：Allergan, Inc.

  公开号：US20130165492A1

  公开（公告）日：2013-06-27

  The present invention provides a compound, that is wherein Y, W, Z, R1, R2, R4, R5 and R6 are as defined in the specification. The compounds may be administered to treat DP, FP, EP1, TP and/or EP4 receptor-mediated diseases or conditions.

  本发明提供了一种化合物，其中Y、W、Z、R1、R2、R4、R5和R6的定义如规范中所述。这些化合物可以用于治疗DP、FP、EP1、TP和/或EP4受体介导的疾病或症状。
• [EN] COMPOUNDS ACT AT MULTIPLE PROSTAGLANDIN RECEPTORS GIVING A GENERAL ANTI-INFLAMMATORY RESPONSE<br/>[FR] COMPOSÉS AGISSANT AU NIVEAU DE PLUSIEURS RÉCEPTEURS DE PROSTAGLANDINES POUR DONNER UNE RÉPONSE ANTI-INFLAMMATOIRE GÉNÉRALE
  申请人：ALLERGAN INC

  公开号：WO2012003414A1

  公开（公告）日：2012-01-05

  The present invention provides a compound, that is a 1-[(2-[(alkyl or aryl)methyl]oxy}halo or haloalkyl substituted-phenyl)alkyl]-5-hydrocarbyl or substituted hydrocarbyl-1H-pyrazole carboxylic acid or alkylenylcarboxylic acid or a hydrocarbyl or substituted hydrocarbyl sulfonamide of said carboxylic acid or said alkylenylcarboxylic acid, provided however said compound is not a 3-carboxylic acid, a sulfonamide thereof, or a 3-methylenylcarboxylic acid. The compound may be represented by the following formula (I). Wherein R1, R2, R3, R4, R5, R6, X, W, X and Y are as defined in the specification. The compounds may be administered to treat DP1, FP, EP1, TP and/or EP4 receptor mediated diseases or conditions.

  本发明提供了一种化合物，即1-[(2-[(烷基或芳基)甲基]氧基}卤代或卤代烷基取代的苯基)烷基]-5-碳氢基或取代的碳氢基-1H-吡唑羧酸或烷基烯基羧酸或所述羧酸或所述烷基烯基羧酸的碳氢基或取代的碳氢基磺酰胺，但所述化合物不是3-羧酸，其磺酰胺或3-亚甲基烯基羧酸。该化合物可由以下式（I）表示。其中R1、R2、R3、R4、R5、R6、X、W、X和Y的定义如规范中所示。这些化合物可用于治疗DP1、FP、EP1、TP和/或EP4受体介导的疾病或情况。
• [EN] HETEROCYCLYL COMPOUNDS<br/>[FR] COMPOSES HETEROCYCLYLES
  申请人：GLAXO GROUP LTD

  公开号：WO2005040128A1

  公开（公告）日：2005-05-06

  Compounds of formula (I) or a pharmaceutically acceptable derivative thereof: wherein W, X, Y, Z, R1, R2a, R2b, and Rx, R8, and R9 are as defined in the specification, a process for the preparation of such compounds, pharmaceutical compositions comprising such compounds and the use of such compounds in medicine.

  公式（I）的化合物或其药学上可接受的衍生物：其中W、X、Y、Z、R1、R2a、R2b、Rx、R8和R9如规范中定义，制备这种化合物的方法，包含这种化合物的药物组合物以及这种化合物在医学中的用途。
• PYRAZOLE COMPOUNDS AS PROSTAGLANDIN RECEPTORS LIGANDS
  申请人：Conway Elizabeth Ann

  公开号：US20090239845A1

  公开（公告）日：2009-09-24

  Compounds of formula (I) or a pharmaceutically acceptable derivative thereof: wherein Z, R 1 , R 2a , R 2b , R 10 , R 11 and R x are as defined in the specification, a process for the preparation of such compounds, pharmaceutical compositions comprising such compounds and the use of such compounds in medicine.

  公式（I）的化合物或其药学上可接受的衍生物：其中Z、R1、R2a、R2b、R10、R11和Rx的定义如规范所述，制备这种化合物的过程，包含这种化合物的药物组合物以及这种化合物在医学上的用途。
• Heterocyclyl compounds
  申请人：Giblin Martin Paul Gerard

  公开号：US20070060596A1

  公开（公告）日：2007-03-15

  Compounds of formula (I) or a pharmaceutically acceptable derivative thereof: wherein W, X, Y, Z, R 1 , R 2a , R 2b , and R x , R 8 and R 9 are as defined in the specification, a process for the preparation of such compounds, pharmaceutical compositions comprising such compounds and the use of such compounds in medicine.

  式(I)或其药学上可接受的衍生物的化合物： 其中W、X、Y、Z、R1、R2a、R2b和Rx、R8和R9如规范中所定义，制备这种化合物的过程，包括这种化合物的制药组合物以及这种化合物在医学上的应用。