4-Ethyl-3-methyl-5-phenyl-1H-pyrazol | 73151-79-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 4-Ethyl-3-methyl-5-phenyl-1H-pyrazol
• 英文别名: 3-methyl-4-ethyl-5-phenylpyrazole；4-ethyl-3-methyl-5-phenyl-1(2)H-pyrazole；4-ethyl-5-methyl-3-phenyl-1H-pyrazole
• CAS: 73151-79-8
• 化学式: C₁₂H₁₄N₂
• 分子量: 186.257
• InChiKey: CWVLHHSCCRWDCN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  copper(II) fluoride dihydrate 、 4-Ethyl-3-methyl-5-phenyl-1H-pyrazol 以 甲醇 为溶剂， 生成 catena-poly(di-μ-fluoro-bis(3-methyl-4-ethyl-5-phenylpyrazole)copper(II))
  参考文献：
  名称：

  第一条二氟桥连的铜链和交替的之字形通过独特的链内氢键系统稳定。链烯-聚[二-μ-氟-双（3-甲基-4-乙基-5-苯基吡唑）铜（II）]的晶体和分子结构

  摘要：

  的合成，结构和磁性系列-聚[二- μ氟双（3-甲基-4-乙基-5-苯基吡唑）铜（II）]，[CUF 2（C 12 H ^ 14 Ñ 2）2 ]描述了∞；观察到N–H与桥联的氟离子之间存在独特的下一近邻氢键稳定作用。

  DOI：

  10.1039/c39880000423
• 作为产物：
  描述：

  苯丁酮 在 sodium hydride 、 一水合肼 作用下， 以 甲苯 、 mineral oil 为溶剂， 反应 15.0h， 生成 4-Ethyl-3-methyl-5-phenyl-1H-pyrazol
  参考文献：
  名称：

  Rh(III)-催化芳基取代吡唑与环丙醇通过 C-H 活化的 [4 + 1] 环化

  摘要：

  描述了芳基取代的吡唑与环丙醇通过C–H 键活化/环化过程在铑催化下形成 [4 + 1] -环化反应，选择性地构建一系列羰基官能化的吡唑并 [5,1- a ] 异吲哚。该反应具有良好的官能团相容性和广泛的底物范围，两种环化组分的收率高达 84%。机理研究表明，C-H 裂解可能是该转化中的决速步骤。

  DOI：

  10.1039/d2ob02001g

文献信息

• [EN] FUSED 1,4-OXAZEPINES AND RELATED ANALOGS AS BET BROMODOMAIN INHIBITORS<br/>[FR] 1,4-OXAZEPINES CONDENSÉES ET LEURS ANALOGUES ASSOCIÉS EN TANT QU'INHIBITEURS DE BROMODOMAINE BET
  申请人：UNIV MICHIGAN REGENTS

  公开号：WO2017142881A1

  公开（公告）日：2017-08-24

  The present disclosure provides fused 1,4-oxazepines and related analogs represented by Formula (I) and the pharmaceutically acceptable salts, hydrates, and solvates thereof, wherein R1, R2a, R2b, R3a, R3b, R4, R5, A, and Y are as defined as set forth in the specification. The present disclosure is also directed to the use of compounds of Formula (I) to treat a condition or disorder responsive to inhibition of BET bromodomains such as cancer.

  本发明公开了式(I)表示的融合1,4-噁嗪和相关类似物及其药学上可接受的盐、水合物和溶剂化物，其中R1、R2a、R2b、R3a、R3b、R4、R5、A和Y的定义如说明书中所述。本发明还涉及式(I)化合物用于治疗对BET溴结构域抑制有反应的病症或疾病，如癌症的用途。
• [EN] 9H-PYRIMIDO [4,5-B] INDOLES AS BET BROMODOMAIN INHIBITORS<br/>[FR] 9H-PYRIMIDO[4,5-B]INDOLES UTILISÉS COMME INHIBITEURS DES BROMODOMAINES BET
  申请人：UNIV MICHIGAN REGENTS

  公开号：WO2016138332A1

  公开（公告）日：2016-09-01

  The present disclosure provides substituted 9H-pyrimido [4,5-b] indoles and 5H-pyrido [4,3-b] indoles and related analogs represented by Formula I and the pharmaceutically acceptable salts, hydrates, and solvates thereof, wherein R 1a, W, B 1, B2, G, X 1, Y1, Y2, and Y 3 are as defined as set forth in the specification. The present disclosure is also directed to the use of compounds of Formula I to treat a condition or disorder responsive to inhibition of BET bromodomains such as cancer. The present disclosure is also directed to the use of compound of Formula I as synthetic intermediates.

  本公开提供了代表为公式I的取代9H-嘧啶并[4,5-b]吲哚和5H-吡啶并[4,3-b]吲哚及相关类似物的药物可接受的盐、水合物和溶剂化合物，其中R1a、W、B1、B2、G、X1、Y1、Y2和Y3如规范中所定义。本公开还涉及使用公式I的化合物来治疗对BET溴结构域抑制具有响应的疾病或疾病，如癌症。本公开还涉及将公式I的化合物用作合成中间体。
• Rh(III)- catalyzed allylation-intramolecular hydroamination sequence of 5-arylsubstituted pyrazoles with allyl methyl carbonate: Access to 5,6-dihydropyrazolo[5,1–a]isoquinolines
  作者：Jinhui Gu、Yongxing Zhao、Rui Li、Maozhong Miao

  DOI：10.1016/j.tetlet.2023.154495

  日期：2023.6

  We report a facile and direct rhodium(III)-catalyzed allylation-intramolecular hydroamination sequence of 5-arylsubstituted pyrazoles with allyl methyl carbonate to deliver various 5,6-dihydropyrazolo[5,1–a]isoquinolines involving CH bond activation/cyclization process. This approach features good functional-group compatibility and complete regioselectivity. The detailed control experiments show that

  我们报告了一种简便且直接的铑 (III) 催化的烯丙基化-分子内加氢胺化序列，将 5-芳基取代的吡唑与碳酸烯丙基甲基酯进行反应，以提供各种涉及CH 键活化/环化过程a] 异喹啉. 这种方法具有良好的官能团相容性和完整的区域选择性。详细的对照实验表明，CH裂解可能是决速步骤。
• Compounds for the treatment of HIV
  申请人：Gilead Sciences, Inc.

  公开号：US11034668B2

  公开（公告）日：2021-06-15

  The invention provides compounds of formula (I): or a salt thereof as described herein. The invention also provides pharmaceutical compositions comprising a compound of formula (I), processes for preparing compounds of formula (I), intermediates useful for preparing compounds of formula I and therapeutic methods for treating a Retroviridae viral infection including an infection caused by the HIV virus.

  本发明提供如本文所述的式(I)化合物或其盐。本发明还提供了包含式（I）化合物的药物组合物、制备式（I）化合物的工艺、用于制备式（I）化合物的中间体以及治疗逆转录病毒科病毒感染（包括由 HIV 病毒引起的感染）的治疗方法。
• MDM2 protein degraders
  申请人：THE REGENTS OF THE UNIVERSITY OF MICHIGAN

  公开号：US11192898B2

  公开（公告）日：2021-12-07

  The present disclosure provides compounds represented by Formula I-A: A1-L1-B1 I-A and the pharmaceutically acceptable salts, hydrates, and solvates thereof, wherein A1, B1, and L1 are as defined as set forth in the specification. The present disclosure also provides compounds of Formula I-A for use to treat a condition or disorder responsive to degradation of MDM2 protein such as cancer.

  本公开提供了由式I-A代表的化合物：A1-L1-B1 I-A及其药学上可接受的盐、水合物和溶液，其中A1、B1和L1如说明书中所定义。本公开还提供了式 I-A 的化合物，用于治疗对 MDM2 蛋白降解有反应的病症或紊乱，如癌症。