4DE
Summary
| Name: | 1-(4-METHOXYPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID ETHYL ESTER |
| Formula: | C15 H18 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 274.315 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylate |
| OpenEye OEToolkits | 1.5.0 | ethyl 1-(4-methoxyphenyl)-3,5-dimethyl-pyrazole-4-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCC)c2c(nn(c1ccc(OC)cc1)c2C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)c1c(C)nn(c1C)c2ccc(OC)cc2 |
| SMILES | CACTVS | 3.341 | CCOC(=O)c1c(C)nn(c1C)c2ccc(OC)cc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOC(=O)c1c(nn(c1C)c2ccc(cc2)OC)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)c1c(nn(c1C)c2ccc(cc2)OC)C |
| InChI | InChI | 1.03 | InChI=1S/C15H18N2O3/c1-5-20-15(18)14-10(2)16-17(11(14)3)12-6-8-13(19-4)9-7-12/h6-9H,5H2,1-4H3 |
| InChIKey | InChI | 1.03 | ZDSXCFSUGVAQSB-UHFFFAOYSA-N |
