1FF
Summary
| Name: | 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid |
| Formula: | C11 H10 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 202.209 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-methyl-5-phenyl-1H-pyrazole-4-carboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 1-methyl-5-phenyl-pyrazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c2c(c1ccccc1)n(nc2)C |
| InChI | InChI | 1.03 | InChI=1S/C11H10N2O2/c1-13-10(8-5-3-2-4-6-8)9(7-12-13)11(14)15/h2-7H,1H3,(H,14,15) |
| InChIKey | InChI | 1.03 | MXGOKNNGBUOAGF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cn1ncc(C(O)=O)c1c2ccccc2 |
| SMILES | CACTVS | 3.370 | Cn1ncc(C(O)=O)c1c2ccccc2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cn1c(c(cn1)C(=O)O)c2ccccc2 |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cn1c(c(cn1)C(=O)O)c2ccccc2 |
