LF4
概要
表記: | N-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide |
組成式: | C14 H16 F N3 O |
電荷: | 0 |
化学式量: | 261.295 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 | N-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide |
OpenEye OEToolkits | 2.0.6 | ~{N}-[(4-fluorophenyl)methyl]-3-propan-2-yl-1~{H}-pyrazole-5-carboxamide |
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 | n1c(cc(n1)C(C)C)C(NCc2ccc(cc2)F)=O |
InChI | InChI | 1.03 | InChI=1S/C14H16FN3O/c1-9(2)12-7-13(18-17-12)14(19)16-8-10-3-5-11(15)6-4-10/h3-7,9H,8H2,1-2H3,(H,16,19)(H,17,18) |
InChIKey | InChI | 1.03 | JIIFDIPYTRJFHZ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)c1cc([nH]n1)C(=O)NCc2ccc(F)cc2 |
SMILES | CACTVS | 3.385 | CC(C)c1cc([nH]n1)C(=O)NCc2ccc(F)cc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)c1cc([nH]n1)C(=O)NCc2ccc(cc2)F |
SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)c1cc([nH]n1)C(=O)NCc2ccc(cc2)F |