DQS
Summary
| Name: | 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| Synonyms: | 5-(1-(tert-butyl)-1H-pyrazol-4-yl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| Formula: | C17 H20 N6 O |
| Formal charge: | 0 |
| Formula weight: | 324.38 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 5-(1-tert-butyl-1H-pyrazol-4-yl)-7-oxo-6-(propan-2-yl)-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile |
| OpenEye OEToolkits | 2.0.6 | 5-(1-~{tert}-butylpyrazol-4-yl)-7-oxidanylidene-6-propan-2-yl-4~{H}-pyrazolo[1,5-a]pyrimidine-3-carbonitrile |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c3nn2C(=O)C(C(C)C)=C(c1cnn(c1)C(C)(C)C)Nc2c3C#N |
| InChI | InChI | 1.03 | InChI=1S/C17H20N6O/c1-10(2)13-14(12-8-19-22(9-12)17(3,4)5)21-15-11(6-18)7-20-23(15)16(13)24/h7-10,21H,1-5H3 |
| InChIKey | InChI | 1.03 | KRXWJZIHQRIGSJ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C(C)(C)C |
| SMILES | CACTVS | 3.385 | CC(C)C1=C(Nc2n(ncc2C#N)C1=O)c3cnn(c3)C(C)(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C(C)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)C1=C(Nc2c(cnn2C1=O)C#N)c3cnn(c3)C(C)(C)C |
