W3U
Summary
| Name: | 1-benzyl-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-benzyl-1H-pyrazole-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | 1-(phenylmethyl)pyrazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cn(Cc2ccccc2)nc1 |
| InChI | InChI | 1.06 | InChI=1S/C11H10N2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15) |
| InChIKey | InChI | 1.06 | KGDOHXYALMXHLF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cnn(Cc2ccccc2)c1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1cnn(Cc2ccccc2)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Cn2cc(cn2)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)Cn2cc(cn2)C(=O)O |
