M81
Summary
| Name: | 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid |
| Formula: | C12 H9 Cl N2 O4 |
| Formal charge: | 0 |
| Formula weight: | 280.664 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 1-(2-chlorobenzyl)-1H-pyrazole-3,5-dicarboxylic acid |
| OpenEye OEToolkits | 1.7.6 | 1-[(2-chlorophenyl)methyl]pyrazole-3,5-dicarboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)c1cc(nn1Cc2c(Cl)cccc2)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H9ClN2O4/c13-8-4-2-1-3-7(8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6H2,(H,16,17)(H,18,19) |
| InChIKey | InChI | 1.03 | DUFXLIZIBVXLGN-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)c1cc(n(Cc2ccccc2Cl)n1)C(O)=O |
| SMILES | CACTVS | 3.385 | OC(=O)c1cc(n(Cc2ccccc2Cl)n1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)Cn2c(cc(n2)C(=O)O)C(=O)O)Cl |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(c(c1)Cn2c(cc(n2)C(=O)O)C(=O)O)Cl |
