3-(4-methoxyphenyl)-1-methyl-1H-pyrazole | 73387-57-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 3-(4-methoxyphenyl)-1-methyl-1H-pyrazole
• 英文别名: 3-(4-methoxyphenyl)-1-methylpyrazole
• CAS: 73387-57-2
• 化学式: C₁₁H₁₂N₂O
• 分子量: 188.229
• InChiKey: MMKDDCKKUXUXJB-UHFFFAOYSA-N

物化性质

• 熔点：
  69 °C
• 沸点：
  320.5±25.0 °C(Predicted)
• 密度：
  1.08±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  27
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-(4-methoxyphenyl)-1-methyl-1H-pyrazole 在 三溴化硼 作用下， 以 二氯甲烷 为溶剂， 生成 4-(1-methyl-1H-pyrazol-3-yl)phenol
  参考文献：
  名称：

  [EN] VASCULAR ADHESION PROTEIN-1 (VAP-1) MODULATORS AND THERAPEUTIC USES THEREOF
  [FR] MODULATEURS DE PROTÉINE 1 D'ADHÉSION VASCULAIRE (VAP -1) ET LEURS UTILISATIONS THÉRAPEUTIQUES

  摘要：

  本文披露了小分子血管粘附蛋白-1（VAP-1）调节剂组合物、药物组合物及其使用和制备方法。

  公开号：

  WO2020006177A1
• 作为产物：
  描述：

  3-bromo-1-(4-methoxyphenyl)propan-1-one 在 manganese(IV) oxide 、 sodium carbonate 作用下， 以 丙醇 、 水 、 甲苯 为溶剂， 反应 51.0h， 生成 3-(4-methoxyphenyl)-1-methyl-1H-pyrazole
  参考文献：
  名称：

  Transformation of arenes into 3-arylpyrazoles and 3-arylisoxazolines with β-bromopropionyl chloride, hydrazine, and hydroxylamine

  摘要：

  Successive treatment of arenes with beta-bromopropionyl chloride and AlCl3, followed by the reactions with hydrazines and Na2CO3, and then with MnO2 gave the corresponding 3-arylpyrazoles in one pot in good to moderate yields. The same successive treatment of arenes with beta-bromopropionyl chloride and AlCl3, followed by the reactions with hydroxylamine and KF gave the corresponding 3-arylisoxazolines in one pot in good to moderate yields. (C) 2020 Elsevier Science. All rights reserved.

  DOI：

  10.1016/j.tet.2019.130920

文献信息

• NITROGEN-CONTAINING HETEROCYCLIC COMPOUND OR SALT THEREOF
  申请人：FUJIFILM Corporation

  公开号：US20150322063A1

  公开（公告）日：2015-11-12

  A compound represented by Formula [1] (in the formula, Z 1 represents N, CH, or the like; X 1 represents NH or the like; R 1 represents a heteroaryl group or the like; each of R 2 , R 3 , and R 4 represents a hydrogen atom, a halogen atom, an alkoxy group, or the like; and R 5 represents a heteroaryl group or the like) or salt thereof.

  由式[1]表示的化合物（在该式中，Z表示N、CH或类似物；X表示NH或类似物；R表示杂环烷基或类似物；R2、R3和R4中的每一个表示氢原子、卤原子、烷氧基或类似物；R5表示杂环烷基或类似物）或其盐。
• SUBSTITUTED METHYL PYRAZOLOPYRIMIDINONE AND METHYL IMIDAZOPYRAZINONE COMPOUNDS AS PDE1 INHIBITORS
  申请人：Dart NeuroScience, LLC

  公开号：US20190177327A1

  公开（公告）日：2019-06-13

  A chemical entity of Formula (I) or Formula (II): wherein R a , R b , R e , and R f have any of the values described herein, and compositions comprising such chemical entities; methods of making them; and their use in a wide range of methods, including metabolic and reaction kinetic studies; detection and imaging techniques; radioactive treatments; modulating and treating disorders mediated by PDE1 activity or dopaminergic signaling; treating neurological disorders, CNS disorders, dementia, neurodegenerative diseases, and trauma-dependent losses of function; treating stroke, including cognitive and motor deficits during stroke rehabilitation; facilitating neuroprotection and neurorecovery; enhancing the efficiency of cognitive and motor training, including animal skill training protocols; and treating peripheral disorders, including cardiovascular, renal, hematological, gastroenterological, liver, cancer, fertility, and metabolic disorders.

  化学实体的化学式（I）或化学式（II）：其中Ra、Rb、Re和Rf可以具有本文中描述的任何值，以及包含这种化学实体的组合物；制备它们的方法；以及它们在各种方法中的使用，包括代谢和反应动力学研究；检测和成像技术；放射性治疗；调节和治疗由PDE1活性或多巴胺信号传导介导的疾病；治疗神经系统疾病、中枢神经系统疾病、痴呆、神经退行性疾病以及依赖创伤的功能丧失；治疗中风，包括中风康复期间的认知和运动功能障碍；促进神经保护和神经恢复；增强认知和运动训练的效率，包括动物技能训练方案；以及治疗外周疾病，包括心血管、肾脏、血液、胃肠、肝脏、癌症、生育和代谢紊乱。
• DIAZAINDOLE-DICARBONYL-PIPERAZINYL ANTIVIRAL AGENTS
  申请人：Bender John A.

  公开号：US20080125439A1

  公开（公告）日：2008-05-29

  The invention comprises substituted diazaindole-dicarbonyl-piperazinyl derivatives of general Formula I wherein: Q is selected from the group consisting of -- may represent a bond; T is —C(O)— or —CH(CN)—; and —Y— is selected from the group consisting of compositions thereof and their use for treating HIV infection.

  该发明涉及一种一般式I的取代的二氮杂吲哌唑-二羧酰基-哌嗪基衍生物，其中：Q选自由以下组成的群：-可能代表键；T为-C（O）-或-CH（CN）-；和-Y-选自由以下组成的群：其组成物及其用于治疗HIV感染的用途。
• NITROGEN-CONTAINING HETEROCYLIC COMPOUND OR SALT THEREOF
  申请人：FUJIFILM Corporation

  公开号：EP2944637A1

  公开（公告）日：2015-11-18

  A compound represented by Formula [1] (in the formula, Z1 represents N, CH, or the like; X1 represents NH or the like; R1 represents a heteroaryl group or the like; each of R2, R3, and R4 represents a hydrogen atom, a halogen atom, an alkoxy group, or the like; and R5 represents a heteroaryl group or the like) or salt thereof.

  式 [1] 所代表的化合物（式中，Z1 代表 N、CH 或类似物；X1 代表 NH 或类似物；R1 代表杂芳基或类似物；R2、R3 和 R4 各代表氢原子、卤素原子、烷氧基或类似物；R5 代表杂芳基或类似物）或其盐。
• N1-Selective Methylation of Pyrazoles via α-Halomethylsilanes as Masked Methylating Reagents
  作者：Emma Yang、Derek M. Dalton

  DOI：10.1021/acs.joc.3c02841

  日期：2024.3.15

  The development of a highly selective N-methylation of pyrazole heterocycles using commercially available, bench-stable α-halomethylsilanes as masked methylating reagents is described. Sterically bulky α-halomethylsilanes significantly improve the selectivity of N-alkylation over traditional methylating reagents and readily undergo protodesilylation in the presence of a fluoride source and water to

  描述了使用市售的、实验室稳定的 α-卤甲基硅烷作为掩蔽甲基化试剂开发吡唑杂环的高选择性 N-甲基化。与传统的甲基化试剂相比，空间庞大的 α-卤甲基硅烷显着提高了 N-烷基化的选择性，并且在氟化物源和水存在下很容易进行原脱甲硅烷基化，得到N-甲基吡唑。使用一系列吡唑底物以良好的产率实现了 92:8 至 >99:1 N1/N2 区域异构比的选择性。