LKW
Summary
| Name: | 6-(4-carboxyphenyl)-3-(4-ethylphenyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxylic acid |
| Formula: | C22 H17 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 387.388 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 6-(4-carboxyphenyl)-3-(4-ethylphenyl)-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C22H17N3O4/c1-2-12-3-5-14(6-4-12)19-18-16(22(28)29)11-17(23-20(18)25-24-19)13-7-9-15(10-8-13)21(26)27/h3-11H,2H2,1H3,(H,26,27)(H,28,29)(H,23,24,25) |
| InChIKey | InChI | 1.03 | AJRMTRZJIPBKHX-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1ccc(cc1)c2[nH]nc3nc(cc(C(O)=O)c23)c4ccc(cc4)C(O)=O |
| SMILES | CACTVS | 3.385 | CCc1ccc(cc1)c2[nH]nc3nc(cc(C(O)=O)c23)c4ccc(cc4)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1ccc(cc1)c2c3c(cc(nc3n[nH]2)c4ccc(cc4)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1ccc(cc1)c2c3c(cc(nc3n[nH]2)c4ccc(cc4)C(=O)O)C(=O)O |
