| CAS Number | 98534-78-2 |
| Catalog Number | AG01DHC4(AGN-PC-0W8BO1) |
| Chemical Name | 1-(2,4-Dichlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(2,4-dichlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C11H5Cl2F3N2O2/c12-5-1-2-8(7(13)3-5)18-9(11(14,15)16)6(4-17-18)10(19)20/h1-4H,(H,19,20) |
| InChI Key | WLPVRSPCOFJROU-UHFFFAOYSA-N |
| MDL Number | MFCD13352744 |
| Molecular Formula | C11H5Cl2F3N2O2 |
| Molecular Weight | 325.0708 |
| SMILES | OC(=O)c1cnn(c1C(F)(F)F)-c1ccc(Cl)cc1Cl |
| Synonyms | 1-(2,4-Dichlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid,
98534-78-2,
5-(TRIFLUOROMETHYL)-1-(2,4-DICHLOROPHENYL)-1H-PYRAZOLE-4-CARBOXYLIC ACID,
SCHEMBL2299638,
CTK6G8141,
WLPVRSPCOFJROU-UHFFFAOYSA-N,
MFCD13352744,
AKOS009123977,
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| Complexity | 383 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 323.968g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 325.068g/mol |
| Monoisotopic Mass | 323.968g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
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Certificate of Analysis
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