| CAS Number | 786726-99-6 |
| Catalog Number | AG005JX9(AGN-PC-00UXAF) |
| Chemical Name | 1-(m-tolyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C12H9F3N2O2/c1-7-3-2-4-8(5-7)17-10(12(13,14)15)9(6-16-17)11(18)19/h2-6H,1H3,(H,18,19) |
| InChI Key | IFDRKBOTQQUOKG-UHFFFAOYSA-N |
| MDL Number | MFCD08444292 |
| Molecular Formula | C12H9F3N2O2 |
| Molecular Weight | 270.2073 |
| SMILES | O=C(C1=C(C(F)(F)F)N(C2=CC=CC(C)=C2)N=C1)O |
| Synonyms | 1-(3-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid,
786726-99-6,
1H-Pyrazole-4-carboxylic acid, 1-(3-methylphenyl)-5-(trifluoromethyl)-,
AC1Q2H62,
SCHEMBL2871525,
CTK2G5037,
DTXSID00585387,
IFDRKBOTQQUOKG-UHFFFAOYSA-N,
ZINC12504993,
AKOS000201715,
NE19144,
EN300-24541,
J-503164,
1-(m-Tolyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid,
1-m-tolyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid,
1-(3-Methylphenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid,
1-(3-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid,
90402-62-3,
|
| 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 | 2.7 |
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Certificate of Analysis
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