2D3
Summary
| Name: | METHYL 3-ISOXAZOL-5-YL-5-METHYL-1H-PYRAZOLE-4-CARBOXYLATE |
| Formula: | C9 H9 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 207.186 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | methyl 3-isoxazol-5-yl-5-methyl-1H-pyrazole-4-carboxylate |
| OpenEye OEToolkits | 1.7.0 | methyl 5-methyl-3-(1,2-oxazol-5-yl)-1H-pyrazole-4-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(OC)c2c(nnc2c1oncc1)C |
| SMILES_CANONICAL | CACTVS | 3.370 | COC(=O)c1c(C)[nH]nc1c2oncc2 |
| SMILES | CACTVS | 3.370 | COC(=O)c1c(C)[nH]nc1c2oncc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1c(c(n[nH]1)c2ccno2)C(=O)OC |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1c(c(n[nH]1)c2ccno2)C(=O)OC |
| InChI | InChI | 1.03 | InChI=1S/C9H9N3O3/c1-5-7(9(13)14-2)8(12-11-5)6-3-4-10-15-6/h3-4H,1-2H3,(H,11,12) |
| InChIKey | InChI | 1.03 | ATKIWUMRVKGZOO-UHFFFAOYSA-N |
