XXB
Summary
| Name: | 1-butyl-1H-pyrazole-5-carboxylic acid |
| Formula: | C8 H12 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 168.193 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-butyl-1H-pyrazole-5-carboxylic acid |
| OpenEye OEToolkits | 1.7.2 | 2-butylpyrazole-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1ccnn1CCCC |
| InChI | InChI | 1.03 | InChI=1S/C8H12N2O2/c1-2-3-6-10-7(8(11)12)4-5-9-10/h4-5H,2-3,6H2,1H3,(H,11,12) |
| InChIKey | InChI | 1.03 | GPCNIDIHJOJQFF-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCn1nccc1C(O)=O |
| SMILES | CACTVS | 3.370 | CCCCn1nccc1C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CCCCn1c(ccn1)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CCCCn1c(ccn1)C(=O)O |
