A1CUU
Summary
| Name: | 5-tert-butyl-2,4-dihydro-3H-pyrazol-3-one |
| Formula: | C7 H12 N2 O |
| Formal charge: | 0 |
| Formula weight: | 140.183 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 5-tert-butyl-2,4-dihydro-3H-pyrazol-3-one |
| OpenEye OEToolkits | 3.1.0.0 | 3-~{tert}-butyl-1,4-dihydropyrazol-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CC(C)(C)C=1CC(=O)NN=1 |
| InChI | InChI | 1.06 | InChI=1S/C7H12N2O/c1-7(2,3)5-4-6(10)9-8-5/h4H2,1-3H3,(H,9,10) |
| InChIKey | InChI | 1.06 | VDNOHRWEOSDGQX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)C1=NNC(=O)C1 |
| SMILES | CACTVS | 3.385 | CC(C)(C)C1=NNC(=O)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)C1=NNC(=O)C1 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)(C)C1=NNC(=O)C1 |
