3-methyl-1-(pyridin-4-yl)-1H-pyrazol-5(4H)-one | 111988-01-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-methyl-1-(pyridin-4-yl)-1H-pyrazol-5(4H)-one
• 英文别名: 3-methyl-1-(pyridin-4-yl)-4,5-dihydro-1H-pyrazol-5-one；5-methyl-2-pyridin-4-yl-4H-pyrazol-3-one
• CAS: 111988-01-3
• 化学式: C₉H₉N₃O
• 分子量: 175.19
• InChiKey: YSMLZDQGVXJJSJ-UHFFFAOYSA-N

物化性质

• 熔点：
  198 °C
• 沸点：
  365.7±15.0 °C(Predicted)
• 密度：
  1.27±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  45.6
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-methyl-1-(pyridin-4-yl)-1H-pyrazol-5(4H)-one 、 1-(4-甲醛基苯基)咪唑 、 丙二腈 在 N-甲基吗啉 作用下， 以 乙醇 为溶剂， 反应 48.03h， 以64%的产率得到6-amino-4-(4-imidazol-1-ylphenyl)-3-methyl-1-pyridin-4-yl-4H-pyrano[2,3-c]pyrazole-5-carbonitrile
  参考文献：
  名称：

  [EN] POLYCYCLIC DERIVATIVES TARGETING RAL GTPASES AND THEIR THERAPEUTICAL APPLICATIONS
  [FR] DÉRIVÉS POLYCYCLIQUES CIBLANT DES GTPASES RAL ET LEURS APPLICATIONS THÉRAPEUTIQUES

  摘要：

  公开号：

  WO2016205460A4
• 作为产物：
  描述：

  4-(5-isopropoxy-3-methyl-1H-pyrazol-1-yl)pyridine 在 氢溴酸 、 溶剂黄146 作用下， 反应 1.0h， 以52%的产率得到3-methyl-1-(pyridin-4-yl)-1H-pyrazol-5(4H)-one
  参考文献：
  名称：

  N-arylation of 3-alkoxypyrazoles, the case of the pyridines

  摘要：

  In the course of a research program focused on the preparation of libraries of new chemical entities derived from 3-alkoxypyrazoles, we studied their N-pyridylation using 2, 3 or 4-bromopyridines This was achieved using Cristau and Taillefer copper-catalyzed arylation method and mostly led to the 3-alkoxy-1H-pyrazol-1-yl pyridine isomer along with lesser amount of the alternative 5-alkoxy-1H-pyrazol-1-yl pyridine The structures of these isomers were often established via their chemical tansformations and sometimes recourse to unambiguous synthetic routes for comparison purposes The alternative use of 2-fluoropyridine-based arylation was also investigated and lifted some of the limitations encountered in the course of this study (C) 2010 Elsevier Ltd All rights reserved

  DOI：

  10.1016/j.tet.2010.02.032

文献信息

• Alkoxypyrazoles and the process for their preparation
  申请人：Institut Pasteur

  公开号：EP2151433A1

  公开（公告）日：2010-02-10

  The present invention relates to a alkoxypyrazoles preparation process, and new alkoxypyrazole compounds.

  本发明涉及一种烷氧基吡唑的制备方法，以及新的烷氧基吡唑化合物。
• Dye-Sensitized Photoelectric Conversion Element
  申请人：Nippon Kayaku Kabushiki Kaisha

  公开号：US20150076420A1

  公开（公告）日：2015-03-19

  A photoelectric conversion element which is obtained by having a thin film of fine oxide semiconductor particles support a methine-based dye that is represented by formula (1), said thin film being provided on a substrate. (In formula (1), m represents an integer of 1-5; each of l and n represents an integer of 0-6; each of j and k represents an integer of 0-3; each of X and Y represents a hydrogen atom, an aromatic residue, an aliphatic hydrocarbon residue or the like; each of Z 1 , Z 2 and Z 3 represents an oxygen atom, a sulfur atom or the like; each of A 1 , A 2 , A 3 , A 5 and A 6 represents a hydrogen atom, an aromatic residue, an aliphatic hydrocarbon residue or the like; A 4 represents a hydrogen atom, an aliphatic hydrocarbon residue or the like; each of A 7 , A 8 , A 9 and A 10 represents a hydrogen atom, an aliphatic hydrocarbon residue or the like; R 1 represents a group having a specific structure, an organic metal complex residue or the like; and R 2 represents a hydrogen atom, an aliphatic hydrocarbon residue, an organic metal complex residue or the like.)
• POLYCYCLIC DERIVATIVES TARGETING RAL GTPASES AND THEIR THERAPEUTICAL APPLICATIONS
  申请人：NANTBIO, INC.

  公开号：US20180170942A1

  公开（公告）日：2018-06-21

  Contemplated compounds, compositions and methods are directed to Ral GTPase inhibitors with improved activity.
• [EN] NEW ALKOXYPYRAZOLES<br/>[FR] NOUVEAUX ALCOXYPYRAZOLES
  申请人：PASTEUR INSTITUT

  公开号：WO2010015657A2

  公开（公告）日：2010-02-11

  The present invention relates to a alkoxypyrazoles preparation process, and new alkoxypyrazoles compounds.
• [EN] POLYCYCLIC DERIVATIVES TARGETING RAL GTPASES AND THEIR THERAPEUTICAL APPLICATIONS<br/>[FR] DÉRIVÉS POLYCYCLIQUES CIBLANT DES GTPASES RAL ET LEURS APPLICATIONS THÉRAPEUTIQUES
  申请人：NANTBIOSCIENCE INC

  公开号：WO2016205460A4

  公开（公告）日：2017-02-16