1,3,5-三甲基-1H-吡唑-4-甲腈 | 108161-13-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 1,3,5-三甲基-1H-吡唑-4-甲腈
• 英文名称: 4-cyano-1,3,5-trimethylpyrazole
• 英文别名: 1,3,5-trimethyl-1H-pyrazole-4-carbonitrile；1,3,5-trimethylpyrazole-4-carbonitrile
• CAS: 108161-13-3
• 化学式: C₇H₉N₃
• mdl: MFCD00173421
• 分子量: 135.169
• InChiKey: LLHFZIYFAUWQTM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  41.6
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 海关编码：
  2933199090
• WGK Germany：
  3
• 危险标志：
  GHS06
• 危险性描述：
  H301
• 危险性防范说明：
  P301 + P310
• 包装等级：
  III
• 危险类别：
  6.1
• 危险品运输编号：
  2811

反应信息

• 作为产物：
  描述：

  1-(5-甲基-4-异噁唑基)-乙酮 以 乙醇 、 水 为溶剂， 反应 3.0h， 生成 1,3,5-三甲基-1H-吡唑-4-甲腈
  参考文献：
  名称：

  碱诱导的4-官能化-3-未取代的异恶唑的环裂解。5-氨基唑和4-氰基唑的合成

  摘要：

  4-硝基-（Ia），4-乙氧基羰基-（Ib）和4-乙酰基-5-甲基异恶唑（Ic）的碱诱导的环裂解以及所得的β-氰基烯酸酯和β-烯腈转化为5-氨基唑并研究了4-氰基唑。

  DOI：

  10.1002/jhet.5570230414

文献信息

• HETEROCYCLIC CETP INHIBITORS
  申请人：Salvati E. Mark

  公开号：US20070161685A1

  公开（公告）日：2007-07-12

  Compounds of formula Ia and Ib wherein A, B, C and R 1 are described herein.

  式Ia和Ib的化合物 其中A、B、C和R1 如本文所述。
• Synthesis and Reactions of Silylated and Stannylated 1,2-Azoles
  作者：Mariola Calle、Purificación Cuadrado、Ana M. González-Nogal、Raquel Valero

  DOI：10.1055/s-2001-17699

  日期：——

  Silicon or tin 4-metalated pyrazoles and isoxazoles are synthesized by silyl- or stannylcupration from 4-haloazoles. On the other hand, 5-metalated pyrazoles are prepared by reaction of 5-unsubstituted pyrazoles with LDA and subsequent treatment with chlorosilanes and chlorostannanes. Furthermore, starting from 5-unsubstituted 4-halopyrazoles and applying both methodologies, 4,5-dimetalated pyrazoles bearing silyl groups different from trimethylsilyl or tributylstannyl groups are obtained. Some regioselective ipso-substitutions are also studied.

  硅或锡4-金属化吡唑和异恶唑是通过硅烷或锡烷锡化作用从4-卤代恶唑合成的。另一方面，5-金属化吡唑是通过5-未取代吡唑与LDA反应，随后用氯硅烷和氯锡烷处理制备的。此外，从5-未取代的4-卤代吡唑出发，并应用这两种方法，得到了具有不同于三甲基硅基或三丁基锡基的不同硅基的4,5-二金属化吡唑。还研究了一些区域选择性原位取代反应。
• Synthesis, structure, and properties of pyrazole-4-carbaldehyde oximes
  作者：O. S. Attaryan、A. A. Sahakyan、R. A. Tamazyan、A. G. Ayvazyan、G. V. Asratyan

  DOI：10.1134/s1070363212100131

  日期：2012.10

  1-Alkyl-1H-pyrazole-4-carbaldehyde oximes reacted with acetic anhydride to give the corresponding nitriles, which is typical for anti isomers of aldoximes. The anti configuration of 5-methyl-1-propyl-1H-pyrazole-4-carbaldehyde oxime in crystal was unambiguously determined by X-ray analysis.

  1-烷基-1 H-吡唑-4-甲醛甲醛肟与乙酸酐反应生成相应的腈，这对于醛肟的反异构体来说是典型的。通过X射线分析确定了晶体中5-甲基-1-丙基-1 H-吡唑-4-甲醛甲醛的抗构型。
• ORGANIC ELECTROLUMINESCENCE ELEMENT, NEW COMPOUND FOR THE SAME, DISPLAY DEVICE AND LIGHTING DEVICE USING THE SAME
  申请人：KATAKURA Rie

  公开号：US20110006670A1

  公开（公告）日：2011-01-13

  Disclosed is an organic electroluminescence element comprising an anode, a cathode and a plurality of organic compound layers between the anode and the cathode, provided that one of the organic compound layers is a light emitting layer containing a phosphorescence emitting compound, wherein at least one of the organic compound layers contains a compound represented by Formula (1), wherein, X represents O or S; Y 1 to Y 3 each represents a hydrogen atom, a substituent or a group represented by Formula (A) disclosed in the specification, provided that at least two of Y 1 to Y 3 are groups represented by Formula (A), not all of Y 1 to Y 3 are the same group, and at least one of the groups represented by Formula (A) has Ar of a carbazolyl group, or an azacarbazolyl group containing 2 to 5 nitrogen atoms.
• CARM1 INHIBITORS AND USES THEREOF
  申请人：Epizyme, Inc.

  公开号：US20170305922A1

  公开（公告）日：2017-10-26

  Provided herein are compounds of Formula (I): and pharmaceutically acceptable salts thereof, and pharmaceutical compositions thereof, wherein R1, R2a, R2b, R3 and Ring B are as defined herein, and Ring A is a group of Formula (A-i), (A-ii), or (A-iii): wherein R, R, R, R, and R are as defined herein. Compounds of the present invention are useful for inhibiting CARM1 activity. Methods of using the compounds for treating CARM1-mediated disorders are also described.