6E8
概要
| 表記: | 5-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| 組成式: | C11 H12 N4 O |
| 電荷: | 0 |
| 化学式量: | 216.239 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-methyl-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| OpenEye OEToolkits | 2.0.4 | 5-methyl-7-oxidanylidene-6-propan-2-yl-4~{H}-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 | c2nn1C(=O)C(C(C)C)=C(C)Nc1c2C#N |
| InChI | InChI | 1.03 | InChI=1S/C11H12N4O/c1-6(2)9-7(3)14-10-8(4-12)5-13-15(10)11(9)16/h5-6,14H,1-3H3 |
| InChIKey | InChI | 1.03 | UHVUUCAAVHIPKM-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C1=C(C)Nc2n(ncc2C#N)C1=O |
| SMILES | CACTVS | 3.385 | CC(C)C1=C(C)Nc2n(ncc2C#N)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC1=C(C(=O)n2c(c(cn2)C#N)N1)C(C)C |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC1=C(C(=O)n2c(c(cn2)C#N)N1)C(C)C |
