| CAS Number | 916232-21-8 |
| Catalog Number | AG01BDHN(AGN-PC-0VTS04) |
| Chemical Name | 4-(3-Benzyl-4-{[5-(2-fluorophenyl)furan-2-yl]methylidene}-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid |
| IUPAC Name | 4-[(4E)-3-benzyl-4-[[5-(2-fluorophenyl)furan-2-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid |
| InChI | InChI=1S/C28H19FN2O4/c29-24-9-5-4-8-22(24)26-15-14-21(35-26)17-23-25(16-18-6-2-1-3-7-18)30-31(27(23)32)20-12-10-19(11-13-20)28(33)34/h1-15,17H,16H2,(H,33,34)/b23-17+ |
| InChI Key | IZPMWFSVTDOCDI-HAVVHWLPSA-N |
| MDL Number | MFCD30182334 |
| Molecular Formula | C28H19FN2O4 |
| Molecular Weight | 466.4599 |
| SMILES | OC(C1=CC=C(N2C(/C(C(CC3=CC=CC=C3)=N2)=C/C4=CC=C(C5=C(F)C=CC=C5)O4)=O)C=C1)=O |
| Synonyms | 4-(3-benzyl-4-(5-(2-fluorophenyl)-ruan-2-ylmethylene)-5-oxo-4,5-dihydropyrazol-1-yl)benzoic acid,
GS 143,
GS-143,
GS143 cpd,
916232-21-8,
GS 143,
AKOS027470237,
ZINC207077471,
4-[4-[[5-(2-Fluorophenyl)-2-furanyl]methylene]-4,5-dihydro-5-oxo-3-(phenylmethyl)-1H-pyrazol-1-yl]benzoic acid,
IZPMWFSVTDOCDI-HAVVHWLPSA-N,
4-(3-benzyl-4-{[5-(2-fluorophenyl)furan-2-yl]methylidene}-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid,
|
| Complexity | 844 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 466.133g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 35 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 466.468g/mol |
| Monoisotopic Mass | 466.133g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number