T9Y
Summary
| Name: | ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate |
| Formula: | C7 H7 F3 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 208.138 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | ethyl 5-(trifluoromethyl)-1H-pyrazole-4-carboxylate |
| OpenEye OEToolkits | 2.0.7 | ethyl 5-(trifluoromethyl)-1~{H}-pyrazole-4-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c1c(c(C(F)(F)F)nn1)C(OCC)=O |
| InChI | InChI | 1.03 | InChI=1S/C7H7F3N2O2/c1-2-14-6(13)4-3-11-12-5(4)7(8,9)10/h3H,2H2,1H3,(H,11,12) |
| InChIKey | InChI | 1.03 | VYXIHSAEOXPAEY-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCOC(=O)c1cn[nH]c1C(F)(F)F |
| SMILES | CACTVS | 3.385 | CCOC(=O)c1cn[nH]c1C(F)(F)F |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCOC(=O)c1cn[nH]c1C(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCOC(=O)c1cn[nH]c1C(F)(F)F |
