W1Y
概要
表記: | N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine |
組成式: | C11 H13 N3 |
電荷: | 0 |
化学式量: | 187.241 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-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine |
OpenEye OEToolkits | 2.0.7 | ~{N}-methyl-1-(1-phenylpyrazol-4-yl)methanamine |
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 | n1n(cc(CNC)c1)c2ccccc2 |
InChI | InChI | 1.03 | InChI=1S/C11H13N3/c1-12-7-10-8-13-14(9-10)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3 |
InChIKey | InChI | 1.03 | SZXULAAYIBSASF-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CNCc1cnn(c1)c2ccccc2 |
SMILES | CACTVS | 3.385 | CNCc1cnn(c1)c2ccccc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CNCc1cnn(c1)c2ccccc2 |
SMILES | OpenEye OEToolkits | 2.0.7 | CNCc1cnn(c1)c2ccccc2 |