QHK
Summary
| Name: | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid |
| Formula: | C21 H19 N3 O6 S |
| Formal charge: | 0 |
| Formula weight: | 441.457 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 5-cyclopropyl-1-[3-[2-hydroxy-2-oxoethyl(phenylsulfonyl)amino]phenyl]pyrazole-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H19N3O6S/c25-19(26)13-23(31(29,30)17-7-2-1-3-8-17)15-5-4-6-16(11-15)24-20(14-9-10-14)18(12-22-24)21(27)28/h1-8,11-12,14H,9-10,13H2,(H,25,26)(H,27,28) |
| InChIKey | InChI | 1.03 | RBAUECSGJHSFDC-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2C3CC3)[S](=O)(=O)c4ccccc4 |
| SMILES | CACTVS | 3.385 | OC(=O)CN(c1cccc(c1)n2ncc(C(O)=O)c2C3CC3)[S](=O)(=O)c4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)S(=O)(=O)N(CC(=O)O)c2cccc(c2)n3c(c(cn3)C(=O)O)C4CC4 |
