3-甲基-1-苯基-1H-吡唑-4-羧酸 | 77169-11-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 3-甲基-1-苯基-1H-吡唑-4-羧酸
• 英文名称: 3-Methyl-1-phenyl-1H-pyrazole-4-carboxylic acid
• 英文别名: acide methyl-3 phenyl-1 pyrazolecarboxylique-4；1-phenyl-3-methylpyrazole-4-carboxylic acid；3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid；3-Methyl-1-phenyl-1H-pyrazol-4-carbonsaeure；3-methyl-1-phenyl-1H-pyrazol-4-carboxylic acid；3-methyl-1-phenylpyrazole-4-carboxylic acid
• CAS: 77169-11-0
• 化学式: C₁₁H₁₀N₂O₂
• mdl: MFCD01415214
• 分子量: 202.213
• InChiKey: XSSINBQIDAICII-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  55.1
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2933199090
• 危险性防范说明：
  P305+P351+P338
• 危险性描述：
  H319
• 储存条件：
  2-8°C，干燥

反应信息

• 作为反应物：
  描述：

  3-甲基-1-苯基-1H-吡唑-4-羧酸 生成 3-甲基-1-苯基吡唑 、 methylammonium carbonate
  参考文献：
  名称：

  Balbiano; Severini, Gazzetta Chimica Italiana, 1893, vol. 23 I, p. 355

  摘要：

  DOI：
• 作为产物：
  描述：

  allophanoyl-4 methyl-3 phenyl-1 pyrazole 在 盐酸 作用下， 以 水 为溶剂， 反应 24.0h， 以80%的产率得到3-甲基-1-苯基-1H-吡唑-4-羧酸
  参考文献：
  名称：

  Bajnati, Abdelilah; Hubert-Habart, Michel, Bulletin de la Societe Chimique de France, 1988, # 3, p. 540 - 547

  摘要：

  DOI：

文献信息

• COMPOSITIONS AND METHODS OF TARGETING MUTANT K-RAS
  申请人：Nantbio, Inc.

  公开号：US20180201610A1

  公开（公告）日：2018-07-19

  Compounds and compositions are presented that inhibit K-Ras, and especially mutant K-Ras. Certain compounds preferentially or even selectively inhibit specific forms of mutant K-Ras, and particularly the G12D mutant form.

  提供了抑制K-Ras的化合物和组合物，特别是突变型K-Ras。某些化合物优先甚至选择性地抑制特定形式的突变型K-Ras，特别是G12D突变形式。
• Novel acyl coenzyme A (CoA): Diacylglycerol acyltransferase-1 inhibitors: Synthesis and biological activities of diacylethylenediamine derivatives
  作者：Yoshihisa Nakada、Thomas D. Aicher、Yvan Le Huerou、Timothy Turner、Scott A. Pratt、Stephen S. Gonzales、Steve A. Boyd、Hiroshi Miki、Toshihiro Yamamoto、Hiroshi Yamaguchi、Koki Kato、Shuji Kitamura

  DOI：10.1016/j.bmc.2010.01.067

  日期：2010.4

  A series of diacylethylenediamine derivatives were synthesized and evaluated for their inhibitory activity against DGAT-1 and pharmacokinetic profile to discover new small molecule DGAT-1 inhibitors. Among the compounds, N-[2-([1-phenyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}amino)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide 3x showed potent inhibitory activity and excellent PK profile

  合成了一系列二酰基乙二胺衍生物，并评估了其对DGAT-1的抑制活性和药代动力学，以发现新的小分子DGAT-1抑制剂。在化合物中，N- [2-（[1-苯基-3-（三氟甲基）-1 H-吡唑-4-基]羰基}氨基）乙基] -6-（2,2,2-三氟乙氧基）吡啶-3-羧酰胺3x显示出强大的抑制活性和出色的PK曲线。饮食引起的肥胖症小鼠口服3倍导致体重增加减少和白色脂肪组织重量减少。
• PYRAZOLE SYNTHESIS BY COUPLING OF CARBOXYLIC ACID DERIVATIVES AND ENAMINES
  申请人：Neumann Julia

  公开号：US20130012715A1

  公开（公告）日：2013-01-10

  The invention describes a novel process for synthesizing pyrazoles by means of oxidative conversion of enamines with suitable N-containing carboxylic acid derivatives.

  这项发明描述了一种通过氧化转化烯胺和适当的含氮羧酸衍生物合成吡唑的新方法。
• ETHEREAL OXYGEN ATOM-CONTAINING PERFLUOROALKYL GROUP-SUBSTITUTED PYRAZOLE RING COMPOUND AND METHOD FOR ITS PRODUCTION
  申请人：ASAHI GLASS COMPANY, LIMITED

  公开号：US20160295864A1

  公开（公告）日：2016-10-13

  To provide a pyrazole derivative having a superior fluorinated substituent, which is useful for pharmaceutical products or agricultural chemicals having pharmacological activities, and a method for its production. A compound represented by the following formula (A), wherein R f is a C 2-19 perfluoroalkyl group having ethereal oxygen atom(s) inserted between carbon-carbon atoms of the group, and the total number of carbon atoms and oxygen atoms in R f being from 3 to 20, one of Q 1 and Q 2 is a hydrogen atom, and the other is a phenyl group, or a phenyl group in which at least one hydrogen atom in the phenyl group is each independently substituted by a halogen atom, and one of A 1 and A 2 is a nitrogen atom, and the other is a nitrogen atom to which R 1 is bonded.

  提供一种具有优越氟代取代基的吡唑衍生物，适用于具有药理活性的制药产品或农用化学品，并提供其生产方法。所述化合物由以下式（A）表示，其中Rf是具有乙醚氧原子插入其碳-碳原子之间的C2-19全氟烷基基团，Rf中的碳原子和氧原子的总数为3至20，Q1和Q2中的一个是氢原子，另一个是苯基，或者至少一个苯基中的氢原子各自独立地被卤素原子取代，A1和A2中的一个是氮原子，另一个是与R1键合的氮原子。
• Difluoroalkene derivative, pest control agent containing the same, and intermediate therefor
  申请人：——

  公开号：US20040248872A1

  公开（公告）日：2004-12-09

  A difluoroalkene derivative which is sufficiently effective in controlling various pests even when used in a small dose and is highly safe for crops, natural enemies to the pests, and animals; and an intermediate for the derivative. The difluoroalkene derivative is represented by the general formula: [I] wherein L 1 and L 2 are the same or different and each represents oxygen or sulfur; n is an integer of 2 to 8; and Q represents a 5- to 12-membered heterocyclic group having any desired heteroatom selected among nitrogen, oxygen, and sulfur. 1

  一种二氟烯衍生物，即使使用小剂量也足以有效控制各种害虫，并且对作物，害虫的天敌和动物非常安全；以及该衍生物的中间体。该二氟烯衍生物由通式表示：[I]其中L1和L2相同或不同，每个代表氧或硫；n为2至8的整数；Q表示任何所需杂原子在氮、氧和硫之间选择的5-至12成员杂环基团。