| CAS Number | 187998-46-5 |
| Catalog Number | AG01DTS0(AGN-PC-0N7LA3) |
| Chemical Name | 5-(Trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C12H6F6N2O2/c13-11(14,15)6-1-3-7(4-2-6)20-9(12(16,17)18)8(5-19-20)10(21)22/h1-5H,(H,21,22) |
| InChI Key | ALMFCZMUUGHOGY-UHFFFAOYSA-N |
| MDL Number | MFCD31651415 |
| Molecular Formula | C12H6F6N2O2 |
| Molecular Weight | 324.1787 |
| SMILES | c1cc(ccc1C(F)(F)F)n2c(c(cn2)C(=O)O)C(F)(F)F |
| Synonyms | 187998-46-5,
5-(Trifluoromethyl)-1-(4-(trifluoromethyl)phenyl)-1H-pyrazole-4-carboxylic acid,
SCHEMBL2300679,
5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic Acid,
CID10615937,
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| Complexity | 417 |
| 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 |
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Certificate of Analysis
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