580
概要
| 表記: | 3-(4-FLUOROPHENYL)-2-(6-METHYLPYRIDIN-2-YL)-5,6-DIHYDRO-4H-PYRROLO[1,2-B]PYRAZOLE |
| 組成式: | C18 H16 F N3 |
| 電荷: | 0 |
| 化学式量: | 293.338 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 | 3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazole |
| OpenEye OEToolkits | 1.5.0 | 3-(4-fluorophenyl)-2-(6-methylpyridin-2-yl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole |
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 | Fc4ccc(c1c(nn2c1CCC2)c3nc(ccc3)C)cc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | Cc1cccc(n1)c2nn3CCCc3c2c4ccc(F)cc4 |
| SMILES | CACTVS | 3.341 | Cc1cccc(n1)c2nn3CCCc3c2c4ccc(F)cc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | Cc1cccc(n1)c2c(c3n(n2)CCC3)c4ccc(cc4)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | Cc1cccc(n1)c2c(c3n(n2)CCC3)c4ccc(cc4)F |
| InChI | InChI | 1.03 | InChI=1S/C18H16FN3/c1-12-4-2-5-15(20-12)18-17(13-7-9-14(19)10-8-13)16-6-3-11-22(16)21-18/h2,4-5,7-10H,3,6,11H2,1H3 |
| InChIKey | InChI | 1.03 | NBDZLUOYAAVYHF-UHFFFAOYSA-N |
