A1CUV
Summary
| Name: | (4S)-4-(prop-2-en-1-yl)-5-propyl-2,4-dihydro-3H-pyrazol-3-one |
| Formula: | C9 H14 N2 O |
| Formal charge: | 0 |
| Formula weight: | 166.22 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | (4S)-4-(prop-2-en-1-yl)-5-propyl-2,4-dihydro-3H-pyrazol-3-one |
| OpenEye OEToolkits | 3.1.0.0 | (4~{S})-4-prop-2-enyl-3-propyl-1,4-dihydropyrazol-5-one |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CCCC1=NNC(=O)C1CC=C |
| InChI | InChI | 1.06 | InChI=1S/C9H14N2O/c1-3-5-7-8(6-4-2)10-11-9(7)12/h3,7H,1,4-6H2,2H3,(H,11,12)/t7-/m0/s1 |
| InChIKey | InChI | 1.06 | PWSMRCNUCWFXAH-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCC1=NNC(=O)[C@H]1CC=C |
| SMILES | CACTVS | 3.385 | CCCC1=NNC(=O)[CH]1CC=C |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CCCC1=NNC(=O)[C@H]1CC=C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCCC1=NNC(=O)C1CC=C |
