| CAS Number | 1038398-68-3 |
| Catalog Number | AG00HA70(AGN-PC-0WG3OU) |
| Chemical Name | 5-(4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 3-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid |
| InChI | InChI=1S/C11H7F3N2O2/c12-11(13,14)7-3-1-6(2-4-7)8-5-9(10(17)18)16-15-8/h1-5H,(H,15,16)(H,17,18) |
| InChI Key | SXCLKFLMZFOPIX-UHFFFAOYSA-N |
| MDL Number | MFCD09749428 |
| Molecular Formula | C11H7F3N2O2 |
| Molecular Weight | 256.1807 |
| SMILES | OC(=O)c1n[nH]c(c1)c1ccc(cc1)C(F)(F)F |
| Synonyms | 1038398-68-3,
3-(4-(TRIFLUOROMETHYL)PHENYL)-1H-PYRAZOLE-5-CARBOXYLIC ACID,
5-(4-(Trifluoromethyl)phenyl)-1H-pyrazole-3-carboxylic acid,
5-[4-(Trifluoromethyl)phenyl]-1H-pyrazole-3-carboxylic acid,
3-[4-(trifluoromethyl)phenyl]-1H-pyrazole-5-carboxylic acid,
AC1MZNV9,
SCHEMBL69008,
SXCLKFLMZFOPIX-UHFFFAOYSA-N,
ZINC6849513,
MFCD05170029,
AKOS002657131,
AKOS013919123,
CS-0037586,
F1967-2709,
5-(4-trifluoromethyl-phenyl)-1H-pyrazole-3-carboxylic acid,
CID3902524,
5-[4-(trifluoromethyl)phenyl]-2H-pyrazole-3-carboxylic Acid,
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| Complexity | 314 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 256.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 256.184g/mol |
| Monoisotopic Mass | 256.046g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
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Certificate of Analysis
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