BMU
概要
| 表記: | 1-(5-TERT-BUTYL-2-METHYL-2H-PYRAZOL-3-YL)-3-(4-CHLORO-PHENYL)-UREA |
| 組成式: | C15 H19 Cl N4 O |
| 電荷: | 0 |
| 化学式量: | 306.791 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 | 1-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-3-(4-chlorophenyl)urea |
| OpenEye OEToolkits | 1.5.0 | 3-(5-tert-butyl-2-methyl-pyrazol-3-yl)-1-(4-chlorophenyl)urea |
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(Nc1cc(nn1C)C(C)(C)C)Nc2ccc(Cl)cc2 |
| SMILES_CANONICAL | CACTVS | 3.341 | Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C |
| SMILES | CACTVS | 3.341 | Cn1nc(cc1NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Cl |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)(C)c1cc(n(n1)C)NC(=O)Nc2ccc(cc2)Cl |
| InChI | InChI | 1.03 | InChI=1S/C15H19ClN4O/c1-15(2,3)12-9-13(20(4)19-12)18-14(21)17-11-7-5-10(16)6-8-11/h5-9H,1-4H3,(H2,17,18,21) |
| InChIKey | InChI | 1.03 | FWIJKWMXNHRSRO-UHFFFAOYSA-N |
