BMC
Summary
| Name: | 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-5-carboxylic acid |
| Formula: | C12 H10 N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 246.219 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-(1,3-benzodioxol-5-yl)-1-methyl-1H-pyrazole-5-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | 5-(1,3-benzodioxol-5-yl)-2-methyl-pyrazole-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc(nn1C)c2ccc3OCOc3c2 |
| SMILES_CANONICAL | CACTVS | 3.370 | Cn1nc(cc1C(O)=O)c2ccc3OCOc3c2 |
| SMILES | CACTVS | 3.370 | Cn1nc(cc1C(O)=O)c2ccc3OCOc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cn1c(cc(n1)c2ccc3c(c2)OCO3)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cn1c(cc(n1)c2ccc3c(c2)OCO3)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H10N2O4/c1-14-9(12(15)16)5-8(13-14)7-2-3-10-11(4-7)18-6-17-10/h2-5H,6H2,1H3,(H,15,16) |
| InChIKey | InChI | 1.03 | OFBLUTIPOCAQPA-UHFFFAOYSA-N |
