| CAS Number | 496807-64-8 |
| Catalog Number | AG00DB8I |
| Chemical Name | EN460 |
| IUPAC Name | 2-chloro-5-[(4Z)-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid |
| InChI | InChI=1S/C22H12ClF3N2O4/c23-17-8-6-13(10-15(17)21(30)31)28-20(29)16(19(27-28)22(24,25)26)11-14-7-9-18(32-14)12-4-2-1-3-5-12/h1-11H,(H,30,31)/b16-11- |
| InChI Key | RSLFQCNAOMQAIH-WJDWOHSUSA-N |
| MDL Number | MFCD02951227 |
| Molecular Formula | C22H12ClF3N2O4 |
| Molecular Weight | 460.7899 |
| SMILES | C1(C(F)(F)F)/C(=C/C2=CC=C(C3C=CC=CC=3)O2)/C(=O)N(C2C=CC(Cl)=C(C(O)=O)C=2)N=1 |
| Synonyms | EN460,
EN-460,
496807-64-8,
ERO1 Inhibitor II,
AC1LKCD4,
HMS1545O06,
STL432002,
ZINC12376979,
AKOS000112780,
HY-12837,
ST056111,
(Z)-2-Chloro-5-(5-oxo-4-((5-phenylfuran-2-yl)methylene)-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl)benzoic acid,
2-chloro-5-[(4Z)-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid,
2-chloro-5-[(4Z)-5-oxo-4-[(5-phenylfuran-2-yl)methylidene]-3-(trifluoromethyl)pyrazol-1-yl]benzoic acid,
2-chloro-5-{5-oxo-4-[(5-phenyl(2-furyl))methylene]-3-(trifluoromethyl)(1,2-dia zolinyl)}benzoic acid,
TimTec1_004186,
CID1016023,
CS-4223,
|
| Complexity | 810 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 460.044g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 32 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 460.793g/mol |
| Monoisotopic Mass | 460.044g/mol |
| Rotatable Bond Count | 4 |
| 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