3DE
Summary
| Name: | 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER |
| Formula: | C14 H17 N2 O2 |
| Formal charge: | 1 |
| Formula weight: | 245.297 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-(ethoxycarbonyl)-3,5-dimethyl-1-phenyl-1H-pyrazol-2-ium |
| OpenEye OEToolkits | 1.5.0 | ethyl 3,5-dimethyl-1-phenyl-pyrazol-2-ium-4-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC)c2c([nH+]n(c1ccccc1)c2C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)c1c(C)[nH+]n(c1C)c2ccccc2 |
| SMILES | CACTVS | 3.341 | CCOC(=O)c1c(C)[nH+]n(c1C)c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOC(=O)c1c([nH+]n(c1C)c2ccccc2)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)c1c([nH+]n(c1C)c2ccccc2)C |
| InChI | InChI | 1.03 | InChI=1S/C14H16N2O2/c1-4-18-14(17)13-10(2)15-16(11(13)3)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3/p+1 |
| InChIKey | InChI | 1.03 | BUIZDUYEIRRDAV-UHFFFAOYSA-O |
