EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:105697 - 3-[3-(3-bromophenyl)-4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1-pyrazolyl]propanoic acid
| Formula | C21H16BrClN2O3 |
| Net Charge | 0 |
| Average Mass | 459.727 |
| Monoisotopic Mass | 458.00328 |
| SMILES | O=C(O)CCn1cc(C=CC(=O)c2ccc(Cl)cc2)c(-c2cccc(Br)c2)n1 |
| InChI | InChI=1S/C21H16BrClN2O3/c22-17-3-1-2-15(12-17)21-16(13-25(24-21)11-10-20(27)28)6-9-19(26)14-4-7-18(23)8-5-14/h1-9,12-13H,10-11H2,(H,27,28) |
| InChIKey | PYTRNXVWUCEWPD-UHFFFAOYSA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| 3-[3-(3-bromophenyl)-4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1-pyrazolyl]propanoic acid (CHEBI:105697) is a pyrazoles (CHEBI:26410) |
| 3-[3-(3-bromophenyl)-4-[3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1-pyrazolyl]propanoic acid (CHEBI:105697) is a ring assembly (CHEBI:36820) |
| Manual Xrefs | Databases |
|---|---|
| LSM-17059 | LINCS |