3-trifluoromethyl-1-phenyl-1H-pyrazol-5(4H)-one | 781-93-1

• 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-trifluoromethyl-1-phenyl-1H-pyrazol-5(4H)-one
• 英文别名: 1-phenyl-3-trifluoromethyl-5-pyrazolone；2-phenyl-5-trifluoromethyl-1,2-dihydro-pyrazol-3-one；2-Phenyl-5-trifluormethyl-1,2-dihydro-pyrazol-3-on；2-Phenyl-5-trifluoromethyl-2H-pyrazol-3-ol；2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
• CAS: 781-93-1
• 化学式: C₁₀H₇F₃N₂O
• 分子量: 228.174
• InChiKey: PSQCMVQGPMFFCX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  16
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-trifluoromethyl-1-phenyl-1H-pyrazol-5(4H)-one 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 1,1'-双(二苯基膦)二茂铁 、 potassium phosphate 、 N,N-二异丙基乙胺 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 16.0h， 生成 1,5-二苯基-3-(三氟甲基)-1H-吡唑
  参考文献：
  名称：

  Palladium-Catalyzed Coupling of Pyrazole Triflates with Arylboronic Acids

  摘要：

  A general protocol for the palladium-mediated Suzuki coupling reaction of pyrazole triflates and aryl boronic acids has been developed. The use of additional dppf ligand was determined to increase product yields allowing for the use of a broad range of reaction substrates.

  DOI：

  10.1021/jo0477897
• 作为产物：
  描述：

  苯肼 、 三氟乙酰乙酸乙酯 在 盐酸 、 甲醇 作用下， 生成 3-trifluoromethyl-1-phenyl-1H-pyrazol-5(4H)-one
  参考文献：
  名称：

  Notes - Trifluoroantipyrene

  摘要：

  DOI：

  10.1021/jo01095a622

文献信息

• Efficient Synthesis of Five Types of Heterocyclic Compounds via Intramolecular Elimination Using Ultrasound-Static Heating Technique
  作者：Hongfei Jiang、Xueyang Dong、Xin Jin、Danyang Zhu、Ruijuan Yin、Rilei Yu、Shengbiao Wan、Lijuan Zhang、Tao Jiang

  DOI：10.1002/asia.201800682

  日期：2018.8.16

  An experimental technique, ultrasound‐static heating, has been developed for the efficient synthesis of heterocyclic compounds. The technique involves ultrasonic irradiation and static heating processes. First, the ultrasonic irradiation process is performed to form an intermediate of the heterocyclic compound under mild conditions and the subsequent static heating process (heating the intermediate

  为了有效合成杂环化合物，已经开发了一种实验技术，即超声静态加热。该技术涉及超声辐射和静态加热过程。首先，在温和条件下执行超声辐照过程以形成杂环化合物的中间体，随后的静态加热过程（在无溶剂条件下加热中间体而无需搅拌）通过分子内消除反应生成目标杂环化合物。
• Water-insoluble azo dyestuffs which are derivatives of
  申请人：Produits Chimiques Ugine Kuhlmann

  公开号：US04212647A1

  公开（公告）日：1980-07-15

  Water-insoluble azo dyestuffs corresponding to the formula: ##STR1## in which X represents halogen, cyano, nitro, alkyl, polyfluoroalkyl, polyfluoroalkoxy, alkylsulphonyl, sulphonamido, or sulphonamido substituted by one or two alkyl groups; Y and Z are the same or different and represent hydrogen, halogen, cyano, nitro, alkyl, alkoxy, polyfluoroalkyl, polyfluoroalkoxy, alkylsulphonyl, sulphonamido or sulphonamidosubstituted by one or two alkyl groups; R represents hydrogen, halogen, cyano, nitro, alkyl, alkoxy, polyfluoroalkyl, polyfluoroalkoxy, alkylsulphonyl, sulphonamido, or sulphonamido substituted by one or two alkyl groups; m is equal to 0 or 1; and the nucleus A may be substituted by one or more chlorine atoms or alkyl, alkoxy or acylamino groups. These dyestuffs may be used for dyeing synthetic or artificial textile fibers, especially polyester fibers.

  配方为：##STR1## 的水不溶性偶氮染料，其中X代表卤素、氰基、硝基、烷基、多氟烷基、多氟烷氧基、烷基磺酰基、磺酰胺基或烷基取代的磺酰胺基；Y和Z相同或不同，代表氢、卤素、氰基、硝基、烷基、烷氧基、多氟烷基、多氟烷氧基、烷基磺酰基、磺酰胺基或烷基取代的磺酰胺基；R代表氢、卤素、氰基、硝基、烷基、烷氧基、多氟烷基、多氟烷氧基、烷基磺酰基、磺酰胺基或烷基取代的磺酰胺基；m等于0或1；核A可以被一个或多个氯原子或烷基、烷氧基或酰胺基取代。这些染料可用于染色合成或人造纤维，特别是聚酯纤维。
• Indoledione derivative
  申请人：MSD K.K.

  公开号：US08106086B2

  公开（公告）日：2012-01-31

  A compound represented by the general formula (I-a): [wherein R1a and R2a each means hydrogen, lower cycloalkyl, lower alkyl, etc.; R3a means hydrogen, lower cycloalkyl, lower alkyl, etc.; R4a and R5a each means lower alkyl, lower cycloalkyl, etc. or R4a and R5a are bonded to each other to form lower cycloalkylidene; and R6a means lower alkyl, lower haloalkyl, etc.]. This compound functions as an LCE inhibitor and is useful as a therapeutic agent for various circulatory diseases, nervous diseases, metabolic diseases, reproductive diseases, digestive tract diseases, neoplasm, infectious diseases, etc.

  化合物的一般式为(I-a)：[其中R1a和R2a各表示氢，较低的环烷基，较低的烷基等；R3a表示氢，较低的环烷基，较低的烷基等；R4a和R5a各表示较低的烷基，较低的环烷基等，或R4a和R5a相互连接形成较低的环烷基亚基；R6a表示较低的烷基，较低的卤代烷基等]。该化合物作为LCE抑制剂，可用作各种循环系统疾病、神经系统疾病、代谢性疾病、生殖系统疾病、消化道疾病、肿瘤、感染性疾病等的治疗剂。
• Alpha-heteroaryloxymethyl ketones as interleukin-1beta converting enzyme inhibitors
  申请人：STERLING WINTHROP INC.

  公开号：EP0644198A1

  公开（公告）日：1995-03-22

  Disclosed are compounds, compositions and methods for inhibiting interleukin - 1β protease activity, the compounds having the formula (I) defined herein.

  公开了用于抑制白细胞介素-1β蛋白酶活性的化合物、组合物和方法，这些化合物具有本文定义的式 (I)。
• Metal complex type squarylium compounds and optical recording media made by using the same
  申请人：——

  公开号：US20030187272A1

  公开（公告）日：2003-10-02

  An object of the present invention is to provide a material having spectroscopic properties, light resistance, solubility and thermal decomposition properties suitable for recording for DVD-R. More specifically, the present invention provides squarylium compounds in a state of a metal complex represented by the general formula (I): 1 wherein, R 1 and R 2 are the same or different, and represent an alkyl group optionally having a substituent, an aralkyl group optionally having a substituent, an aryl group optionally having a substituent, or a heterocyclic group optionally having a substituent; Q represents a metal atom with a coordination ability; q represents 2 or 3; and A represents an aryl group optionally having a substituent, a heterocyclic group optionally having a substituent, or Y═CH— wherein Y represents an aryl group optionally having a substituent or a heterocyclic group optionally having a substituent.

  本发明的目的是提供一种具有光谱特性、耐光性、溶解性和热分解特性的材料，适于 DVD-R 的记录。更具体地说，本发明提供了通式（I）所代表的金属络合物状态的鳞片化合物： 1 其中，R 1 和 R 2 代表具有配位能力的金属原子；q 代表 2 或 3；A 代表具有取代基的芳基、具有取代基的杂环基或 Y═CH-，其中 Y 代表具有取代基的芳基或具有取代基的杂环基。