| CAS Number | 98534-83-9 |
| Catalog Number | AG005UF0(AGN-PC-0LNT3C) |
| Chemical Name | 1H-Pyrazole-4-carboxylicacid, 1-(4-methoxyphenyl)-5-(trifluoromethyl)- |
| IUPAC Name | 1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C12H9F3N2O3/c1-20-8-4-2-7(3-5-8)17-10(12(13,14)15)9(6-16-17)11(18)19/h2-6H,1H3,(H,18,19) |
| InChI Key | KABDVMIQQQDCGP-UHFFFAOYSA-N |
| MDL Number | MFCD03934806 |
| Molecular Formula | C12H9F3N2O3 |
| Molecular Weight | 286.2067 |
| SMILES | COc1ccc(cc1)n1ncc(c1C(F)(F)F)C(=O)O |
| Synonyms | 98534-83-9,
1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid,
1H-Pyrazole-4-carboxylicacid, 1-(4-methoxyphenyl)-5-(trifluoromethyl)-,
AC1NQ3JK,
SCHEMBL2298403,
CTK3I6246,
DTXSID30409103,
ZINC2522122,
1-(4-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic Acid,
4570AH,
KM3476,
MFCD03934806,
AKOS012475449,
I04-8588,
5-(Trifluoromethyl)-1-(4-methoxyphenyl)-1H-pyrazole-4-carboxylic acid,
1-(4-Methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid, 97%,
C12H9F3N2O3,
CID5169045,
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| Complexity | 356 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 286.057g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 286.21g/mol |
| Monoisotopic Mass | 286.057g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 64.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
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