| CAS Number | 1152972-16-1 |
| Catalog Number | AG0095Y5 |
| Chemical Name | 5-chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 5-chloro-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C11H6ClF3N2O2/c12-9-7(10(18)19)8(11(13,14)15)16-17(9)6-4-2-1-3-5-6/h1-5H,(H,18,19) |
| InChI Key | JILOOSCNDVGTIF-UHFFFAOYSA-N |
| MDL Number | MFCD08447544 |
| Molecular Formula | C11H6ClF3N2O2 |
| Molecular Weight | 290.6257 |
| SMILES | OC(=O)c1c(Cl)n(nc1C(F)(F)F)-c1ccccc1 |
| Synonyms | 1152972-16-1,
4-CARBOXY-5-CHLORO-1-PHENYL-3-(TRIFLUOROMETHYL)PYRAZOLE,
5-Chloro-3-(trifluoromethyl)-1-phenyl-1H-pyrazole-4-carboxylic acid,
CTK7I6280,
AKOS009317394,
I14-15493,
1H-Pyrazole-4-carboxylic acid, 5-chloro-1-phenyl-3-(trifluoroMethyl)-,
5-chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid,
5-Chloro-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxyl,
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| Complexity | 347 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 290.007g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 290.626g/mol |
| Monoisotopic Mass | 290.007g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
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Certificate of Analysis
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