KX8
Summary
| Name: | 4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid |
| Formula: | C21 H19 Cl2 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 432.3 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | 4-[3-(3,4-dichlorophenyl)-4-[(phenylmethyl)carbamoyl]pyrazol-1-yl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C21H19Cl2N3O3/c22-17-9-8-15(11-18(17)23)20-16(13-26(25-20)10-4-7-19(27)28)21(29)24-12-14-5-2-1-3-6-14/h1-3,5-6,8-9,11,13H,4,7,10,12H2,(H,24,29)(H,27,28) |
| InChIKey | InChI | 1.03 | OVYIHVKAGNTCMO-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | OC(=O)CCCn1cc(C(=O)NCc2ccccc2)c(n1)c3ccc(Cl)c(Cl)c3 |
| SMILES | CACTVS | 3.385 | OC(=O)CCCn1cc(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)CCCC(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)CNC(=O)c2cn(nc2c3ccc(c(c3)Cl)Cl)CCCC(=O)O |
