4VS
概要
| 表記: | 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 組成式: | C10 H10 N4 O |
| 電荷: | 0 |
| 化学式量: | 202.213 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 | 5-ethyl-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| OpenEye OEToolkits | 1.9.2 | 5-ethyl-2-methyl-7-oxidanylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
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 | N#Cc1c2n(nc1C)C(=O)C=C(N2)CC |
| InChI | InChI | 1.03 | InChI=1S/C10H10N4O/c1-3-7-4-9(15)14-10(12-7)8(5-11)6(2)13-14/h4,12H,3H2,1-2H3 |
| InChIKey | InChI | 1.03 | BEASIHRTQREINR-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCC1=CC(=O)n2nc(C)c(C#N)c2N1 |
| SMILES | CACTVS | 3.385 | CCC1=CC(=O)n2nc(C)c(C#N)c2N1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCC1=CC(=O)n2c(c(c(n2)C)C#N)N1 |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCC1=CC(=O)n2c(c(c(n2)C)C#N)N1 |
