863
概要
| 表記: | 5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one |
| 組成式: | C20 H28 N2 O3 |
| 電荷: | 0 |
| 化学式量: | 344.448 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.6 | 5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C20H28N2O3/c1-13(2)22-19(23)20(3,4)18(21-22)14-10-11-16(24-5)17(12-14)25-15-8-6-7-9-15/h10-13,15H,6-9H2,1-5H3 |
| InChIKey | InChI | 1.03 | XDNJVOAEUWIGML-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(C)C |
| SMILES | CACTVS | 3.385 | COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OC3CCCC3)OC)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)N1C(=O)C(C(=N1)c2ccc(c(c2)OC3CCCC3)OC)(C)C |
