3-p-chlorophenyl-4-bromo-1H-pyrazole | 17978-27-7

• 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-p-chlorophenyl-4-bromo-1H-pyrazole
• 英文别名: 4-bromo-3-(4-chlorophenyl)-1H-pyrazole；4-bromo-5-(4-chlorophenyl)-1H-pyrazole
• CAS: 17978-27-7
• 化学式: C₉H₆BrClN₂
• mdl: MFCD11226935
• 分子量: 257.517
• InChiKey: DUYIFLCOHJZQKG-UHFFFAOYSA-N

物化性质

• 熔点：
  141.8 °C(Solv: toluene (108-88-3); heptane (142-82-5))
• 沸点：
  392.1±27.0 °C(Predicted)
• 密度：
  1.667±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  28.7
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  钾硼氢 、 3-p-chlorophenyl-4-bromo-1H-pyrazole 在 TlNO₃ or Tl₂SO₄ 作用下， 以 further solvent(s) 为溶剂， 生成
  参考文献：
  名称：

  Unusual Polybrominated Polypyrazolylborates and Their Copper(I) Complexes:  Synthesis, Characterization, and Catalytic Activity

  摘要：

  Five new homoscorpionate ligands were prepared and structurally characterized as their Tl complexes, three of which, Tl[Tp(Br,Ph,Br)] (1) (Tp = hydrotris(pyrazolyl)borate, Tl[Tp(Br,p-Tol,Br)] (2), and Tl[Tp(Br,p-ClPh,Br)] (3), are unique in being the first examples of an "atypical" B-N bond to the most sterically hindered pyrazole nitrogen. They contain bromine atoms on the central and outer carbons of the pyrazole ring, with all aryl substituents in the 5-position of the ligand, forming a protective pocket around the B-H bond. These complexes display a rather high B-H stretch frequency (above 2 600 cm(-1)) in the IR region. Two other ligands, Tl[Tp(p-ClPh,4Br)] (4) and Tl[Tp(Ph,Me,Br)] (5), containing no outer bromine substituents, have normal B-N bonding to the least-hindered nitrogen. These new ligands have been employed to prepare the series of complexes Tp(x)Cu(NCMe) (6-10), for which X-ray studies of two of them (7 and 10) have shown that the atypical or normal geometry of the ligands is maintained when complexed to the copper center. The new complexes have also been tested as the catalysts in carbene and nitrene transfer reactions providing moderate to high yields in the expected products.

  DOI：

  10.1021/ic061714z
• 作为产物：
  描述：

  3-(4-氯苯基)-1H-吡唑 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 二氯甲烷 为溶剂， 反应 0.25h， 生成 3-p-chlorophenyl-4-bromo-1H-pyrazole
  参考文献：
  名称：

  NOVEL FUSED PYRIDINE COMPOUNDS AS CASEIN KINASE INHIBITORS

  摘要：

  本发明揭示了化合物及其药用可接受的盐，其中该化合物具有Formula I的结构：以及其药用可接受的盐，其中X、Y、A、R4、n和R7如规范中定义。本发明还揭示了相应的药物组合物、治疗方法、合成方法和中间体。

  公开号：

  US20120157440A1

文献信息

• [EN] TGF Beta RECEPTOR ANTAGONISTS<br/>[FR] ANTAGONISTES DU RÉCEPTEUR TGF-β
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2018017633A1

  公开（公告）日：2018-01-25

  The invention relates generally to compounds that modulate the activity of TGFβR-1 and TGFβR-2, pharmaceutical compositions containing said compounds and methods of treating proliferative disorders and disorders of dysregulated apoptosis, such as cancer, utilizing the compounds of the invention.

  这项发明通常涉及调节TGFβR-1和TGFβR-2活性的化合物，包含这些化合物的药物组合物以及利用该发明的化合物治疗增殖性疾病和失调凋亡疾病（如癌症）的方法。
• Fungicidal arylpyrazoles
  申请人：Rhone-Poulenc Agrochimie

  公开号：US05945382A1

  公开（公告）日：1999-08-31

  The present invention relates to new derivatives of the family of 3-arylpyrazoles of formula (I), their methods of preparation, the compositions containing them and their utilization for the protection of plants against fungal diseases. ##STR1##

  本发明涉及公式(I)的3-芳基吡唑家族的新衍生物，它们的制备方法，含有它们的组合物以及它们用于保护植物免受真菌病害的利用。
• NOVEL FUSED PYRIDINE COMPOUNDS AS CASEIN KINASE INHIBITORS
  申请人：BUTLER TODD W.

  公开号：US20120157440A1

  公开（公告）日：2012-06-21

  Compounds and pharmaceutically acceptable salts of the compounds are disclosed, wherein the compounds have the structure of Formula I: and pharmaceutically acceptable salts thereof, wherein X, Y, A, R 4 , n, and R 7 are as defined in the specification. Corresponding pharmaceutical compositions, methods of treatment, methods of synthesis, and intermediates are also disclosed.

  本发明揭示了化合物及其药用可接受的盐，其中该化合物具有Formula I的结构：以及其药用可接受的盐，其中X、Y、A、R4、n和R7如规范中定义。本发明还揭示了相应的药物组合物、治疗方法、合成方法和中间体。
• Fused pyridine compounds as casein kinase inhibitors
  申请人：Butler Todd W.

  公开号：US08536164B2

  公开（公告）日：2013-09-17

  Compounds and pharmaceutically acceptable salts of the compounds are disclosed, wherein the compounds have the structure of Formula I: and pharmaceutically acceptable salts thereof, wherein X, Y, A, R4, n, and R7 are as defined in the specification. Corresponding pharmaceutical compositions, methods of treatment, methods of synthesis, and intermediates are also disclosed.

  本文披露了化合物及其药用可接受的盐，其中化合物的结构公式为I，其药用可接受的盐如下：其中X、Y、A、R4、n和R7在说明书中有定义。还披露了相应的药物组合物、治疗方法、合成方法和中间体。
• NITROGENOUS FUSED&minus;RING COMPOUND HAVING PYRAZOLYL GROUP AS SUBSTITUENT AND MEDICINAL COMPOSITION THEREOF
  申请人：Eisai Co., Ltd.

  公开号：EP1382603A1

  公开（公告）日：2004-01-21

  The present invention provides a compound having an excellent inhibitory action on activation of STAT6 and a pharmaceutical composition thereof. Inparticular, it provides a compound represented by the following formula (I), a salt thereof or a hydrate of them. In the formula, X represents a nitrogen-containing condensed aromatic heterocyclic group such as imidazo[1,2-a]pyridine, benzimidazole, quinazoline, quinoline, or 2,1-benzisoxazole and has (R4)n as substituent groups; Y represents a C3-8 cycloalkyl group, C4-8 cycloalkenyl group, 5- to 14-membered non-aromatic heterocyclic group, C6-14 aromatic hydrocarbon cyclic group or 5- to 14-membered aromatic heterocyclic group; n in (R4)n is 0, 1, 2 or 3, and Z groups independently represent (1) hydrogen atom, (2) amino group, (3) halogen atom, (4) hydroxyl group, (5) nitro group, (6) cyano group, (7) azido group, (8) formyl group, (9) hydroxyamino group, (10) sulfamoyl group, (11) guanodino group, (12) oxo group, (13) C2-6 alkenyl group, (14) C1-6 alkoxy group, (15) C1-6 alkylhydroxyamino group, (16) halogenated C1-6 alkyl group, (17) halogenated C2-6 alkenyl group, (18) (i) C3-7cycloalkyl group, (ii) C3-7cycloalkenyl group, (iii) 5- to 14-membered non-aromatic heterocyclic group, each of which may have one or more substituent groups Q, or (19) formula -M1-M2-M3, R1 represents (1) hydrogen atom, (2) halogen atom, (3) hydroxyl group, (4) nitro group, (5) cyano group, (6) halogenated C1-6 alkyl group, (7) C2-6 alkyl group substituted with a hydroxyl or cyano group, (8) C2-6 alkenyl group, or (9) formula -L1-L2-L3, and R2 represents a hydrogen atom or a protecting group; and R3 represents a hydrogen atom, halogen atom, cyano group, amino group, C1-4 alkyl group or halogenated C1-4 alkyl group.

  本发明提供了一种对 STAT6 的活化具有极佳抑制作用的化合物及其药物组合物。特别是提供了由下式（I）代表的化合物、其盐或它们的水合物。 式中，X代表含氮缩合芳香杂环基团，如咪唑并[1,2-a]吡啶、苯并咪唑、喹唑啉、喹啉或2,1-苯并异噁唑，并有(R4)n作为取代基；Y代表C3-8环烷基、C4-8环烯基、5～14元非芳香杂环基团、C6-14芳香烃环基或5～14元芳香杂环基团；(R4)n 中的 n 是 0、1、2 或 3，Z 基团独立地代表：(1) 氢原子，(2) 氨基，(3) 卤素原子，(4) 羟基，(5) 硝基，(6) 氰基，(7) 叠氮基，(8) 甲酰基，(9) 羟基氨基、(10) 氨基磺酰基，(11) 氨基胍基，(12) 氧代基，(13) C2-6 烯基，(14) C1-6 烷氧基，(15) C1-6 烷基羟基氨基，(16) 卤代 C1-6 烷基，(17) 卤代 C2-6 烯基，(18) (i) C3-7 环烷基、(ii) C3-7 环烯基，(iii) 5-14 元非芳杂环基团，其中每个基团可有一个或多个取代基 Q，或 (19) 式-M1-M2-M3，R1 代表 (1) 氢原子，(2) 卤素原子，(3) 羟基、(4) 硝基，(5) 氰基，(6) 卤代 C1-6 烷基，(7) 被羟基或氰基取代的 C2-6 烷基，(8) C2-6 烯基，或 (9) 式-L1-L2-L3，R2 代表氢原子或保护基团；R3 代表氢原子、卤素原子、氰基、氨基、C1-4 烷基或卤代 C1-4 烷基。