| CAS Number | 98534-85-1 |
| Catalog Number | AG019KOS(AGN-PC-0W8BQS) |
| Chemical Name | 5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C12H6F6N2O2/c13-11(14,15)6-2-1-3-7(4-6)20-9(12(16,17)18)8(5-19-20)10(21)22/h1-5H,(H,21,22) |
| InChI Key | DEZNAYPQPAPVCM-UHFFFAOYSA-N |
| MDL Number | MFCD09802052 |
| Molecular Formula | C12H6F6N2O2 |
| Molecular Weight | 324.1787 |
| SMILES | OC(C1=C(C(F)(F)F)N(C2=CC(C(F)(F)F)=CC=C2)N=C1)=O |
| Synonyms | 5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid,
98534-85-1,
AC1Q72CN,
SCHEMBL2296037,
CTK7J0635,
ZINC12505658,
AKOS023114480,
MCULE-1266347267,
NE44296,
EN300-27812,
Z285139240,
5-(Trifluoromethyl)-1-[3-(trifluoromethyl)-phenyl]-1H-pyrazole-4-carboxylic acid,
|
| Complexity | 425 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 324.033g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 324.182g/mol |
| Monoisotopic Mass | 324.033g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number