P8A
Summary
| Name: | 5-butyl-1~{H}-pyrazole-3-carboxylic acid |
| Formula: | C8 H12 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 168.193 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-butyl-1~{H}-pyrazole-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C8H12N2O2/c1-2-3-4-6-5-7(8(11)12)10-9-6/h5H,2-4H2,1H3,(H,9,10)(H,11,12) |
| InChIKey | InChI | 1.06 | ZJTXSGLJNBAMJS-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCCc1[nH]nc(c1)C(O)=O |
| SMILES | CACTVS | 3.385 | CCCCc1[nH]nc(c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCc1cc(n[nH]1)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCCCc1cc(n[nH]1)C(=O)O |
