| CAS Number | 126067-58-1 |
| Catalog Number | AG000R1C(AGN-PC-0WCYRO) |
| Chemical Name | 5-Methyl-2-(3-trifluoromethyl-phenyl)-2h-pyrazole-3-carboxylic acid |
| IUPAC Name | 5-methyl-2-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C12H9F3N2O2/c1-7-5-10(11(18)19)17(16-7)9-4-2-3-8(6-9)12(13,14)15/h2-6H,1H3,(H,18,19) |
| InChI Key | HZTAGHDDVYOKGC-UHFFFAOYSA-N |
| MDL Number | MFCD17926481 |
| Molecular Formula | C12H9F3N2O2 |
| Molecular Weight | 270.2073 |
| SMILES | CC1=NN(C(=C1)C(O)=O)C1=CC=CC(=C1)C(F)(F)F |
| Synonyms | 126067-58-1,
3-Methyl-1-(3-(trifluoromethyl)phenyl)-1H-pyrazole-5-carboxylic acid,
5-METHYL-2-(3-TRIFLUOROMETHYLPHENYL)-PYRAZOLE-3-CARBOXYLIC ACID,
MFCD17926481,
ZINC66055279,
AS-44180,
AX8267117,
X-2909,
1H-Pyrazole-5-carboxylic acid, 3-methyl-1-[3-(trifluoromethyl)phenyl]-,
5-Methyl-2-(3-trifluoromethyl-phenyl)-2h-pyrazole-3-carboxylic acid,
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| Complexity | 348 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 270.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 270.211g/mol |
| Monoisotopic Mass | 270.062g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
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