3-tert-butyl-4-cyanopyrazole | 875554-79-3

• 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-tert-butyl-4-cyanopyrazole
• 英文别名: 3-t-butyl-4-cyanopyrazole；Hpz(t-Bu,4CN)；3-tert-butyl-1H-pyrazole-4-carbonitrile；5-tert-butyl-1H-pyrazole-4-carbonitrile
• CAS: 875554-79-3
• 化学式: C₈H₁₁N₃
• mdl: MFCD00121111
• 分子量: 149.195
• InChiKey: LGZGLUKZDQJDPY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  52.5
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  3-tert-butyl-4-cyanopyrazole 在 溴 、 sodium hydroxide 作用下， 以 甲醇 为溶剂， 以74%的产率得到3-t-butyl-4-cyano-5-bromopyrazole
  参考文献：
  名称：

  New trisubstituted cyanopyrazoles and cyanoscorpionates

  摘要：

  New syntheses are reported to give pyrazoles with cyano substituents at the 4-position of the pyrazole ring and ethyl or isopropyl substituents at the 3-position, as well as pyrazoles with cyano substituents at the 4-position and alkyl/aryl/bromo substituents at both the 3-and 5-positions. Synthesis of scorpionates using tetradecane as a high-boiling solvent has been shown to be more efficient than the melt method and has led to new scorpionates using the newly synthesized pyrazoles. An unexpected complex is isolated in which the Ni(cyclam)2(+) moiety crystallizes with two cyanoscorpionates as counterions, without binding of the scorpionate ligands to the Ni atom. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2016.12.016
• 作为产物：
  描述：

  (E/Z)-2-((dimethylamino)methylene)-4,4-dimethyl-3-oxopentanenitrile 在 一水合肼 作用下， 以 甲醇 为溶剂， 以9.03 g的产率得到3-tert-butyl-4-cyanopyrazole
  参考文献：
  名称：

  New trisubstituted cyanopyrazoles and cyanoscorpionates

  摘要：

  New syntheses are reported to give pyrazoles with cyano substituents at the 4-position of the pyrazole ring and ethyl or isopropyl substituents at the 3-position, as well as pyrazoles with cyano substituents at the 4-position and alkyl/aryl/bromo substituents at both the 3-and 5-positions. Synthesis of scorpionates using tetradecane as a high-boiling solvent has been shown to be more efficient than the melt method and has led to new scorpionates using the newly synthesized pyrazoles. An unexpected complex is isolated in which the Ni(cyclam)2(+) moiety crystallizes with two cyanoscorpionates as counterions, without binding of the scorpionate ligands to the Ni atom. (C) 2016 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2016.12.016

文献信息

• COMPOUNDS FOR TREATING CERTAIN LEUKEMIAS
  申请人：Terns, Inc.

  公开号：US20200087283A1

  公开（公告）日：2020-03-19

  Provided herein are compounds, preferably compounds inhibiting tyrosine kinase enzymatic activity of a protein selected from Abelson protein (ABL1), Abelson-related protein (ABL2), or a chimeric protein BCR-ABL1, compositions thereof, and methods of their preparation, and methods of inhibiting tyrosine kinase enzymatic activity of a protein selected from Abelson protein (ABL1), Abelson-related protein (ABL2), or a chimeric protein BCR-ABL1, and methods for treating diseases wherein modulation of BCR-ABL1 activity prevents, inhibits, or ameliorates the pathology and/or symptomology of the disease.

  本文提供了化合物，最好是抑制选自Abelson蛋白（ABL1）、Abelson相关蛋白（ABL2）或嵌合蛋白BCR-ABL1的酪氨酸激酶酶活性的化合物，以及它们的组合物，其制备方法，以及抑制选自Abelson蛋白（ABL1）、Abelson相关蛋白（ABL2）或嵌合蛋白BCR-ABL1的酪氨酸激酶酶活性的方法，以及用于治疗疾病的方法，其中调节BCR-ABL1活性可以预防、抑制或改善疾病的病理和/或症状。
• Thallium(I) Complexes of Cyano-Substituted Bispyrazolylborate Ligands
  作者：Donald M. Johnson、David M. Eichhorn、Curtis E. Moore、Tom M. Mwania、Ningfeng Zhao

  DOI：10.1007/s10870-012-0310-0

  日期：2012.7

  Two thallium scorpionate complexes: dihydrobis(3-phenyl-4-cyanopyrazolyl)boratothallium(I) (TlBpPh,4CN), C20H14BN6Tl and dihydrobis(3-tert-butyl-4-cyanopyrazolyl)boratothallium(I) (TlBp t-Bu,4CN), C16H22BN6Tl have been prepared and characterized by X-ray diffraction. Both compounds crystallize in monoclinic space groups, TlBpPh,4CN in P21/n with a = 4.2039(3) Å, b = 26.2211(17) Å, c = 16.611(1) Å, β = 90.199(3)°, and TlBp t-Bu,4CN in P21/c with a = 13.8578(5) Å, b = 9.6741(4) Å, c = 14.2790(5) Å, β = 95.141(2)°. The two complexes show similar structures with elongated metal–ligand bonds and intermolecular interactions between the metal ion and cyano substituents, allowing the potential construction of cyano-bridged coordination polymers.

  制备了两种蝎酸铊配合物：二氢双（3-苯基-4-氰基吡唑基）硼铊（I）（TlBpPh,4CN），C20H14BN6Tl 和二氢双(3-叔丁基-4-氰基吡唑基)硼铊（I）（TlBp t-Bu,4CN），C16H22BN6Tl，并通过 X 射线衍射对其进行了表征。两种化合物都在单斜空间群中结晶，TlBpPh,4CN 在 P21/n 中，a = 4.2039(3) 埃，b = 26.2211(17) 埃，c = 16.611(1) 埃，β = 90.199(3)°，以及 P21/c 中的 TlBp t-Bu，4CN，a = 13.8578(5) Å，b = 9.6741(4) Å，c = 14.2790(5) Å，β = 95.141(2)°。这两种配合物显示出相似的结构，金属配体键拉长，金属离子与氰基取代基之间存在分子间相互作用，因此有可能构建氰基桥接配位聚合物。
• Urea derivatives and uses thereof
  申请人：Kala Pharmaceuticals, Inc.

  公开号：US10316022B2

  公开（公告）日：2019-06-11

  The present invention provides novel compounds of any one of Formulae (I)-(III), and pharmaceutical compositions thereof. Also provided are particles (e.g., nanoparticles) comprising compounds of Formula (I)-(III) and pharmaceutical compositions thereof that are mucus penetrating. The invention also provides methods and kits for using the inventive compounds, and pharmaceutical compositions thereof, for treating and/or preventing diseases associated with abnormal or pathological angiogenesis and/or aberrant signaling of a growth factor (e.g., vascular endothelial growth factor (VEGF)), such as proliferative diseases (e.g., cancers, benign neoplasms, inflammatory diseases, autoimmune diseases) and ocular diseases (e.g., macular degeneration, glaucoma, diabetic retinopathy, retinoblastoma, edema, uveitis, dry eye, blepharitis, and post-surgical inflammation) in a subject in need thereof.

  本发明提供了式(I)-(III)中任一项的新型化合物及其药物组合物。本发明还提供了由式（I）-（III）化合物及其药物组合物组成的具有粘液渗透性的颗粒（如纳米颗粒）。本发明还提供了使用本发明化合物及其药物组合物治疗和/或预防与异常或病理性血管生成和/或生长因子（如血管内皮生长因子（VEGF））异常信号转导有关的疾病的方法和试剂盒，如增殖性疾病（如、如增殖性疾病（如癌症、良性肿瘤、炎症性疾病、自身免疫性疾病）和眼部疾病（如黄斑变性、青光眼、糖尿病视网膜病变、视网膜母细胞瘤、水肿、葡萄膜炎、干眼症、睑缘炎和手术后炎症）。
• Aromatic sulfonamide derivatives
  申请人：Bayer Pharma Aktiengesellschaft

  公开号：US10844016B2

  公开（公告）日：2020-11-24

  Substituted aromatic sulfonamides of formula (I) pharmaceutical compositions and combinations comprising said compounds and the use of said compounds for manufacturing a pharmaceutical composition for the treatment or prophylaxis of a disease.

  式（I）的取代芳香族磺酰胺类药物组合物和包含所述化合物的组合物，以及使用所述化合物制造治疗或预防疾病的药物组合物。
• Substituted benzoimidazoles and imidazo[4,5-c]pyridines for treating certain leukemias
  申请人：Terns, Inc.

  公开号：US10889571B2

  公开（公告）日：2021-01-12

  Provided herein are compounds of formula (I) or formula (Ia) that inhibit tyrosine kinase enzymatic activity of a protein selected from Abelson protein (ABL1), Abelson-related protein (ABL2), or a chimeric protein BCR-ABL1, compositions thereof, and methods of their preparation, and methods of inhibiting tyrosine kinase enzymatic activity of a protein selected from Abelson protein (ABL1), Abelson-related protein (ABL2), or a chimeric protein BCR-ABL1, and methods for treating diseases wherein modulation of BCR-ABL1 activity prevents, inhibits, or ameliorates the pathology and/or symptomology of the disease.

  本文提供了可抑制选自阿贝尔森蛋白（ABL1）、阿贝尔森相关蛋白（ABL2）或嵌合蛋白BCR-ABL1的蛋白的酪氨酸激酶酶活性的式(I)或式(Ia)化合物、其组合物及其制备方法、和抑制选自阿贝尔森蛋白（ABL1）、阿贝尔森相关蛋白（ABL2）或嵌合蛋白 BCR-ABL1 的蛋白的酪氨酸激酶酶活性的方法，以及治疗疾病的方法，其中对 BCR-ABL1 活性的调节可预防、抑制或改善疾病的病理和/或症状。