5DE
概要
| 表記: | 1-(4-AMINOPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER |
| 組成式: | C14 H17 N3 O2 |
| 電荷: | 0 |
| 化学式量: | 259.304 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | ethyl 1-(4-aminophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate |
| OpenEye OEToolkits | 1.5.0 | ethyl 1-(4-aminophenyl)-3,5-dimethyl-pyrazole-4-carboxylate |
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 | 10.04 | O=C(OCC)c2c(nn(c1ccc(N)cc1)c2C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)c1c(C)nn(c1C)c2ccc(N)cc2 |
| SMILES | CACTVS | 3.341 | CCOC(=O)c1c(C)nn(c1C)c2ccc(N)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOC(=O)c1c(nn(c1C)c2ccc(cc2)N)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)c1c(nn(c1C)c2ccc(cc2)N)C |
| InChI | InChI | 1.03 | InChI=1S/C14H17N3O2/c1-4-19-14(18)13-9(2)16-17(10(13)3)12-7-5-11(15)6-8-12/h5-8H,4,15H2,1-3H3 |
| InChIKey | InChI | 1.03 | FIEYZIRYXYDMSK-UHFFFAOYSA-N |
