| CAS Number | 700372-26-5 |
| Catalog Number | AG019MMN(AGN-PC-0TXKF1) |
| Chemical Name | 4-[4-(ethoxycarbonyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid |
| IUPAC Name | 4-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]benzoic acid |
| InChI | InChI=1S/C14H11F3N2O4/c1-2-23-13(22)10-7-18-19(11(10)14(15,16)17)9-5-3-8(4-6-9)12(20)21/h3-7H,2H2,1H3,(H,20,21) |
| InChI Key | AGGCCHPHJBMNRL-UHFFFAOYSA-N |
| MDL Number | MFCD06655716 |
| Molecular Formula | C14H11F3N2O4 |
| Molecular Weight | 328.2433 |
| SMILES | CCOC(C1=C(C(F)(F)F)N(C2=CC=C(C(O)=O)C=C2)N=C1)=O |
| Synonyms | 4-[4-(ethoxycarbonyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]benzoic acid,
700372-26-5,
AC1Q330D,
SCHEMBL12931795,
CTK6F7223,
ZINC20283744,
AKOS023116296,
MCULE-8903769872,
NE14796,
EN300-36631,
Z380844478,
|
| Complexity | 450 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 328.067g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 328.247g/mol |
| Monoisotopic Mass | 328.067g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 81.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number