2-(2-乙基苯基)-5-甲基-4H-吡唑-3-酮 | 131-65-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 中文名称: 2-(2-乙基苯基)-5-甲基-4H-吡唑-3-酮
• 中文别名: 2,4-二氢-3-甲基-2-苯基乙基-3H-吡唑-3-酮
• 英文名称: 2-(2-ethylphenyl)-5-methyl-2,4-dihydropyrazol-3-one
• 英文别名: 1-(2-Ethylphenyl)-3-methyl-2-pyrazolin-5-on；3H-Pyrazol-3-one, 2-(2-ethylphenyl)-2,4-dihydro-5-methyl-；2-(2-ethylphenyl)-5-methyl-4H-pyrazol-3-one
• CAS: 131-65-7
• 化学式: C₁₂H₁₄N₂O
• mdl: MFCD00043810
• 分子量: 202.256
• InChiKey: HKFAMUCGCCUZMC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.333
• 拓扑面积：
  32.7
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2933199090

反应信息

• 作为反应物：
  描述：

  1,3,5-三嗪 、 2-(2-乙基苯基)-5-甲基-4H-吡唑-3-酮 以 乙醇 为溶剂， 反应 2.0h， 以34%的产率得到4-Aminomethylen-1-(2-ethylphenyl)-3-methyl-2-pyrazolin-5-on
  参考文献：
  名称：

  Herbizide, 5. Mitt. Die Aminomethinylierung im System der 1-(Alkylphenyl)-2-pyrazolin-5-one

  摘要：

  DOI：

  10.1002/ardp.19853180117
• 作为产物：
  描述：

  双乙烯酮 生成 2-(2-乙基苯基)-5-甲基-4H-吡唑-3-酮
  参考文献：
  名称：

  BERTHOLD, R.

  摘要：

  DOI：

文献信息

• A protocol for directly accessing geminal C-4 diarylated pyrazol-5(4<i>H</i>)-ones <i>via</i> tandem C–H aryne insertion and their inceptive neurobiological evaluation
  作者：K. A. Sudarshana、Manas Jyoti Sarma、Mydhili Radhakrishnan、Sumana Chakravarty、Pabbaraja Srihari、Goverdhan Mehta

  DOI：10.1039/d3ob01932b

  日期：——

  A one pot transition metal free approach for geminal diarylation of pyrazolones has been accomplished. These diarylated pyrazolones are found to be neuroprotective and inhibitors of AChE.

  我们采用无过渡金属的一锅式方法对吡唑酮进行了双芳基化。这些二芳基化的吡唑酮具有神经保护作用，是 AChE 的抑制剂。
• Novel pyrazole derivatives: rationale design, synthesis, sar study and biological potential based on In Vitro Study
  作者：Sucheta Singh、Sumit Tahlan、Kuldeep Singh、Prabhakar Kumar Verma

  DOI：10.1016/j.molstruc.2024.138186

  日期：2024.8

  molecular docking study has been carried to find out the interaction between active pyrazole compounds with 4FFW, 2CDU and IFJ4 (PDB id) indicated that compound P12, P4 and P10 showed good docking score with better potency within the ATP binding pocket respectively and may be used as a lead for rational drug designing of the novel molecules.To get more light on the regioselective synthesis of new hybrid

  合成了一系列新的吡唑衍生物，并通过物理化学和光谱手段确认了其化学结构。评估了合成化合物的体外抗菌、抗氧化、抗糖尿病和抗炎活性。抗菌结果显示，化合物中间体 1 (MICbs= 14.74 µM)、P10 (MICkp=12.95 µM)、P14 (MICsa=16.26 µM)、P19 (MICec=17.34 µM) 和 P20 (MICst=12.41 µM) 表现出显着差异。抗菌活性，但与标准药物相比，化合物 P7 (MICca= 13.19 µM) 和中间体 5 (MICan= 17.29 µM) 显示出显着的抗真菌活性。化合物 P4 具有最高水平的抗氧化潜力（IC50 = 52.21 µM），而化合物 P12 则表现出最高水平的抗糖尿病潜力（IC50 = 38.00 µM）。化合物 P2 具有出色的抗炎症功效，IC50 值为 29.55 µM。此外，还进行了分子对接研究，以找出活性
• Diversification of edaravone via palladium-catalyzed hydrazine cross-coupling: Applications against protein misfolding and oligomerization of beta-amyloid
  作者：Mark A. MacLean、Elena Diez-Cecilia、Christopher B. Lavery、Mark A. Reed、Yanfei Wang、Donald F. Weaver、Mark Stradiotto

  DOI：10.1016/j.bmcl.2015.11.022

  日期：2016.1

  N-Aryl derivatives of edaravone were identified as potentially effective small molecule inhibitors of tau and beta-amyloid aggregation in the context of developing disease-modifying therapeutics for Alzheimer's disease (AD). Palladium-catalyzed hydrazine monoarylation protocols were then employed as an expedient means of preparing a focused library of 21 edaravone derivatives featuring varied N-aryl substitution, thereby enabling structure-activity relationship (SAR) studies. On the basis of data obtained from two functional biochemical assays examining the effect of edaravone derivatives on both fibril and oligomer formation, it was determined that derivatives featuring an N-biaryl motif were four-fold more potent than edaravone. (C) 2015 Elsevier Ltd. All rights reserved.
• P2Y1 receptor antagonists as novel antithrombotic agents
  作者：Jeffrey A. Pfefferkorn、Chulho Choi、Thomas Winters、Robert Kennedy、Liguo Chi、Lisa A. Perrin、Gina Lu、Yun-Wen Ping、Tom McClanahan、Richard Schroeder、Michael T. Leininger、Andrew Geyer、Sabine Schefzick、James Atherton

  DOI：10.1016/j.bmcl.2008.04.028

  日期：2008.6

  The P2Y(1) and P2Y(12) purinergic receptors are responsible for mediating adenosine diphosphate (ADP) dependent platelet aggregation. Evidence from P2Y(1) knockout studies as well as from nucleotide-based small molecule P2Y(1) antagonists has suggested that the antagonism of this receptor may offer a novel and effective method for the treatment of thrombotic disorders. Herein, we report the identification and optimization of a series of non-nucleotide P2Y(1) antagonists that are potent and orally bioavailable. (C) 2008 Elsevier Ltd. All rights reserved.
• KREUTZBERGER, A.;KOLTER, K., ARCH. PHARM., 1985, 318, N 1, 89-91
  作者：KREUTZBERGER, A.、KOLTER, K.

  DOI：——

  日期：——