5-(tert-butyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole | 251658-52-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 5-(tert-butyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
• 英文别名: 1-(4'-nitrophenyl)-5-t-butyl-3-trifluoromethylpyrazole；5-tert-butyl-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
• CAS: 251658-52-3
• 化学式: C₁₄H₁₄F₃N₃O₂
• 分子量: 313.279
• InChiKey: UATRMRPCVNIQQV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  63.6
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  5-(tert-butyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole 、 1-(4'-nitrophenyl)-3-t-butyl-5-trifluoromethylpyrazole 、 1,1,1-三氟-5,5-二甲基-2,4-己二酮 、 4-硝基苯肼 在 palladium-carbon ammonium formate 、 溶剂黄146 、 三氟乙酸 作用下， 以 甲醇 、 乙醇 、 碳酸氢钠 为溶剂， 生成 1-(4'-aminophenyl)-5-t-butyl-3-trifluoromethylpyrazole 、 1-(4'-aminophenyl)-3-t-butyl-5-trifluoromethylpyrazole
  参考文献：
  名称：

  Substituted 1-(4-aminophenyl)pyrazoles and their use as anti-inflammatory agents

  摘要：

  所述的1-(4-氨基苯基)吡唑可以选择地在吡唑环的3-和5-位置以及苯环的4-位置上取代氨基团，并且这些吡唑抑制T淋巴细胞中的IL-2产生。

  公开号：

  US06506747B1
• 作为产物：
  描述：

  1,1,1-三氟-5,5-二甲基-2,4-己二酮 、 4-硝基苯肼盐酸盐 、 以the same operation as the Example 538(1) gave the title compound的产率得到5-(tert-butyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
  参考文献：
  名称：

  Medicament for treatment of diabetes

  摘要：

  一种用于预防和/或治疗糖尿病或糖尿病并发症的药物，其活性成分为以下通式（I）所表示的化合物或其药学上可接受的盐、水合物或溶剂化物之一： 其中，X代表主链中原子数为2到5的连接基（该连接基可以被取代），A代表氢原子或乙酰基，E代表可以被取代的芳基或杂环芳基，环Z代表可以具有一个或多个取代基的芳基，除了由公式—O—A所表示的基团外，该芳基可以具有公式—X-E所表示的基团，其中每个X和E的含义与上述定义相同，或者可以具有一个或多个取代基的杂环芳基，除了由公式—O—A所表示的基团外，该杂环芳基可以具有公式—X-E所表示的基团，其中每个X和E的含义与上述定义相同。

  公开号：

  US20060111409A1

文献信息

• Inhibitors against the activation of ap-1 and nfat
  申请人：Muto Susumu

  公开号：US20060100257A1

  公开（公告）日：2006-05-11

  A medicament inhibiting the activation of AP-1 which comprises as an active ingredient a substance selected from the group consisting of a compound represented by the following general formula (I) and a pharmacologically acceptable salt thereof, and a hydrate thereof and a solvate thereof: wherein X represents a connecting group whose number of atoms in the main chain is 2 to 5 (said connecting group may be substituted), A represents hydrogen atom or acetyl group, E represents an aryl group which may be substituted or a hetero aryl group which may be substituted, ring Z represents an arene which may have one or more substituents in addition to the group represented by formula —O-A wherein A has the same meaning as that defined above and the group represented by formula —X-E wherein each of X and E has the same meaning as that defined above, or a heteroarene which may have one or more substituents in addition to the group represented by formula —O-A wherein A has the same meaning as that defined above and the group represented by formula —X-E wherein each of X and E has the same meaning as that defined above.

  一种药物，抑制AP-1的激活，其活性成分为以下通式（I）所表示的化合物或其药学上可接受的盐、水合物或溶剂化物中所选的一种，其中X代表连接基，其主链中的原子数为2至5（该连接基可以被取代），A代表氢原子或乙酰基，E代表芳基或取代的杂芳基，环Z代表芳烃，除了由式—O-A所表示的基团外，可能还有一个或多个取代基，其中A具有上述定义的相同含义，由式—X-E所表示的基团中，X和E的每一个具有上述定义的相同含义，或者是一个杂芳烃，可能还有一个或多个取代基，其中A具有上述定义的相同含义，由式—X-E所表示的基团中，X和E的每一个具有上述定义的相同含义。
• Antiallergic
  申请人：Muto Susumu

  公开号：US20060122243A1

  公开（公告）日：2006-06-08

  A medicament for the preventive and/or therapeutic treatment of allergic diseases and/or endometriosis and/or hysteromyoma which comprises as an active ingredient a substance selected from the group consisting of a compound represented by the following general formula (I) and a pharmacologically acceptable salt thereof, and a hydrate thereof and a solvate thereof: wherein X represents a connecting group whose number of atoms in the main chain is 2 to 5 (said connecting group may be substituted), A represents hydrogen atom or acetyl group, E represents an aryl group which may be substituted or a hetero aryl group which may be substituted, ring Z represents an arene which may have one or more substituents in addition to the group represented by formula —O-A wherein A has the same meaning as that defined above and the group represented by formula —X-E wherein each of X and E has the same meaning as that defined above, or a heteroarene which may have one or more substituents in addition to the group represented by formula —O-A wherein A has the same meaning as that defined above and the group represented by formula —X-E wherein each of X and E has the same meaning as that defined above.

  一种用于预防和/或治疗过敏性疾病和/或子宫内膜异位症和/或子宫肌瘤的药物，其包括以下通式(I)所表示的化合物或其药学上可接受的盐、水合物和溶剂化物作为活性成分，其中X代表主链中原子数为2到5的连接基（该连接基可以被取代），A代表氢原子或乙酰基，E代表可以被取代的芳基或杂环芳基，环Z代表可以具有一个或多个取代基的芳烃，除了由公式-O-A所表示的基团外，该芳烃还可以具有公式—X-E所表示的基团，其中每个X和E具有上述定义的相同含义，或者该环可以具有一个或多个取代基，除了由公式—O-A所表示的基团外，该环还可以具有公式—X-E所表示的基团，其中A具有上述定义的相同含义，X和E分别具有上述定义的相同含义。
• Immunity-related protein kinase inhibitors
  申请人：Muto Susumu

  公开号：US20060019958A1

  公开（公告）日：2006-01-26

  A medicament having an inhibitory activity against IKK-β and/or MEKK-1 or other protein kinases structurally similar thereto, which comprises as an active ingredient a substance selected from the group consisting of a compound represented by the following general formula (I) and a pharmacologically acceptable salt thereof, and a hydrate thereof and a solvate thereof: wherein X represents a connecting group whose number of atoms in the main chain is 2 to 5 (said connecting group may be substituted), A represents hydrogen atom or acetyl group, E represents an aryl group which may be substituted or a hetero aryl group which may be substituted, ring Z represents an arene which may have one or more substituents in addition to the group represented by formula —O-A wherein A has the same meaning as that defined above and the group represented by formula —X-E wherein each of X and E has the same meaning as that defined above, or a heteroarene which may have one or more substituents in addition to the group represented by formula —O-A wherein A has the same meaning as that defined above and the group represented by formula —X-E wherein each of X and E has the same meaning as that defined above.

  一种药物具有对IKK-β和/或MEKK-1或其他结构相似的蛋白激酶的抑制活性，其包括以下通式（I）所表示的化合物或其药学上可接受的盐，以及其水合物和溶剂化物作为活性成分的物质：其中，X表示连接主链中原子数为2至5的连接基（该连接基可以被取代），A表示氢原子或乙酰基，E表示可以被取代的芳基或取代的杂环芳基，环Z表示可以具有一个或多个取代基的芳烃，除了由式-O-A表示的基团外，该芳烃还可以具有式-X-E所表示的基团，其中每个X和E的含义与上述定义相同，或者是可以具有一个或多个取代基的杂环芳烃，除了由式-O-A表示的基团外，该杂环芳烃还可以具有式-X-E所表示的基团，其中每个X和E的含义与上述定义相同。
• ANTIALLERGIC AGENTS
  申请人：Muto Susumu

  公开号：US20080090779A1

  公开（公告）日：2008-04-17

  A medicament for the preventive and/or therapeutic treatment of allergic diseases and/or endometriosis and/or hysteromyoma which comprises as an active ingredient a substance selected from the group consisting of a compound represented by the following general formula (I) and a pharmacologically acceptable salt thereof, and a hydrate thereof and a solvate thereof: wherein X represents a connecting group whose number of atoms in the main chain is 2 to 5 (said connecting group may be substituted), A represents hydrogen atom or acetyl group, E represents an aryl group which may be substituted or a hetero aryl group which may be substituted, ring Z represents an arene which may have one or more substituents in addition to the group represented by formula —O-A wherein A has the same meaning as that defined above and the group represented by formula —X-E wherein each of X and E has the same meaning as that defined above, or a heteroarene which may have one or more substituents in addition to the group represented by formula —O-A wherein A has the same meaning as that defined above and the group represented by formula —X-E wherein each of X and E has the same meaning as that defined above.

  一种预防和/或治疗过敏性疾病和/或子宫内膜异位症和/或子宫肌瘤的药物，其包括以下通式（I）所表示的化合物或其药学上可接受的盐、水合物和溶剂化物作为活性成分，其中X表示连接基，其主链中原子数为2至5（该连接基可以被取代），A表示氢原子或乙酰基，E表示芳基或取代的杂芳基，环Z表示苯环，除了由公式-O-A表示的基团，该苯环还可以具有一个或多个取代基团，其中A的含义与上述定义相同，而由公式-X-E表示的基团中，每个X和E的含义也与上述定义相同，或者是一个杂环，除了由公式-O-A表示的基团，该杂环还可以具有一个或多个取代基团，其中A的含义与上述定义相同，而由公式-X-E表示的基团中，每个X和E的含义也与上述定义相同。
• Antiallergic agents
  申请人：Muto Susumu

  公开号：US20070185059A1

  公开（公告）日：2007-08-09

  A medicament for the preventive and/or therapeutic treatment of allergic diseases and/or endometriosis and/or hysteromyoma which comprises as an active ingredient a substance selected from the group consisting of a compound represented by the following general formula (I) and a pharmacologically acceptable salt thereof, and a hydrate thereof and a solvate thereof: wherein X represents a connecting group whose number of atoms in the main chain is 2 to (said connecting group may be substituted), A represents hydrogen atom or acetyl group, E represents an aryl group which may be substituted or a hetero aryl group which may be substituted, ring Z represents an arene which may have one or more substitutents in addition to the group represented by formula —O-A wherein A has the same meaning as that defined above and the group represented by formula —X-E wherein each of X and E has the same meaning as that defined above, or a heteroarene which may have one or more substitutents in addition to the group represented by formula —O-A wherein A has the same meaning as that defined above and the group represented by formula —X-E wherein each of X and E has the same meaning as that defined above.

  一种用于预防和/或治疗过敏性疾病和/或子宫内膜异位症和/或子宫肌瘤的药物，其活性成分包括以下通式（I）表示的化合物或其药学上可接受的盐、水合物和溶剂化物中的一种，其中X代表连接基，其主链中的原子数为2到（该连接基可以被取代），A代表氢原子或乙酰基，E代表芳基或取代的杂环芳基，环Z代表芳烃，除了由公式-O-A表示的基团外，还可以有一个或多个取代基，其中A具有上述定义的相同含义，并且由公式-X-E表示的基团，其中X和E的每个都具有上述定义的相同含义，或者可以有一个或多个取代基的杂芳烃，其中A具有上述定义的相同含义，并且由公式-X-E表示的基团，其中X和E的每个都具有上述定义的相同含义。