A1MB7
Summary
| Name: | 4-[2-[3,5-bis(chloranyl)-1~{H}-pyrazol-4-yl]ethyl]benzoic acid |
| Formula: | C12 H10 Cl2 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 285.126 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[2-[3,5-bis(chloranyl)-1~{H}-pyrazol-4-yl]ethyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C12H10Cl2N2O2/c13-10-9(11(14)16-15-10)6-3-7-1-4-8(5-2-7)12(17)18/h1-2,4-5H,3,6H2,(H,15,16)(H,17,18) |
| InChIKey | InChI | 1.06 | QZQBCEFBHQDBEZ-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1ccc(CCc2c(Cl)[nH]nc2Cl)cc1 |
| SMILES | CACTVS | 3.385 | OC(=O)c1ccc(CCc2c(Cl)[nH]nc2Cl)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCc2c([nH]nc2Cl)Cl)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CCc2c([nH]nc2Cl)Cl)C(=O)O |
