1DZ
概要
| 表記: | 1-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid |
| 組成式: | C17 H14 N2 O2 |
| 電荷: | 0 |
| 化学式量: | 278.305 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-(3-methylphenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 1-(3-methylphenyl)-5-phenyl-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 | O=C(O)c2nn(c1cccc(c1)C)c(c2)c3ccccc3 |
| InChI | InChI | 1.03 | InChI=1S/C17H14N2O2/c1-12-6-5-9-14(10-12)19-16(11-15(18-19)17(20)21)13-7-3-2-4-8-13/h2-11H,1H3,(H,20,21) |
| InChIKey | InChI | 1.03 | XDKDJRWOHMIRGN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cccc(c1)n2nc(cc2c3ccccc3)C(O)=O |
| SMILES | CACTVS | 3.370 | Cc1cccc(c1)n2nc(cc2c3ccccc3)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cccc(c1)n2c(cc(n2)C(=O)O)c3ccccc3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cccc(c1)n2c(cc(n2)C(=O)O)c3ccccc3 |
