UMJ
概要
| 表記: | 1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid |
| 組成式: | C15 H18 N2 O2 |
| 電荷: | 0 |
| 化学式量: | 258.316 Da |
| 分子種別: | non-polymer |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | 1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 5-~{tert}-butyl-2-(phenylmethyl)pyrazole-3-carboxylic acid |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | c2cccc(Cn1c(C(O)=O)cc(n1)C(C)(C)C)c2 |
| InChI | InChI | 1.03 | InChI=1S/C15H18N2O2/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,19) |
| InChIKey | InChI | 1.03 | IJXYLILRNVOJNF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)c1cc(n(Cc2ccccc2)n1)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)c1cc(n(Cc2ccccc2)n1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(n(n1)Cc2ccccc2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)c1cc(n(n1)Cc2ccccc2)C(=O)O |
