KXE
Summary
| Name: | 3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid |
| Formula: | C20 H17 Cl2 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 418.273 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 3-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C20H17Cl2N3O3/c21-16-7-6-14(10-17(16)22)19-15(12-25(24-19)9-8-18(26)27)20(28)23-11-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2,(H,23,28)(H,26,27) |
| InChIKey | InChI | 1.03 | CUCOXONJQDYURW-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3 |
| SMILES | CACTVS | 3.385 | OC(=O)CCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCC(=O)O |
