WKN
概要
表記: | 3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol |
組成式: | C17 H16 N2 O2 |
電荷: | 0 |
化学式量: | 280.321 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 | 3-[(4-methyl-3-phenoxyphenyl)methyl]-1H-pyrazol-5-ol |
OpenEye OEToolkits | 2.0.7 | 3-[(4-methyl-3-phenoxy-phenyl)methyl]-1~{H}-pyrazol-5-ol |
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 | Cc1ccc(cc1Oc1ccccc1)Cc1cc(O)[NH]n1 |
InChI | InChI | 1.06 | InChI=1S/C17H16N2O2/c1-12-7-8-13(9-14-11-17(20)19-18-14)10-16(12)21-15-5-3-2-4-6-15/h2-8,10-11H,9H2,1H3,(H2,18,19,20) |
InChIKey | InChI | 1.06 | GPXFNGBPPBGNJG-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(Cc2cc(O)[nH]n2)cc1Oc3ccccc3 |
SMILES | CACTVS | 3.385 | Cc1ccc(Cc2cc(O)[nH]n2)cc1Oc3ccccc3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Oc2ccccc2)Cc3cc([nH]n3)O |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1ccc(cc1Oc2ccccc2)Cc3cc([nH]n3)O |