| CAS Number | 1152614-40-8 |
| Catalog Number | AG01AGP7 |
| Chemical Name | 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-hydroxypyrazole-3-carboxylic acid |
| InChI | InChI=1S/C11H6ClF3N2O3/c12-5-1-2-7(6(3-5)11(13,14)15)17-4-8(18)9(16-17)10(19)20/h1-4,18H,(H,19,20) |
| InChI Key | BJEKZIZTGMIXDC-UHFFFAOYSA-N |
| MDL Number | MFCD13650992 |
| Molecular Formula | C11H6ClF3N2O3 |
| Molecular Weight | 306.6251 |
| SMILES | OC(C1C(O)=CN(C2=C(C(F)(F)F)C=C(Cl)C=C2)N=1)=O |
| Synonyms | 1-[4-chloro-2-(trifluoromethyl)phenyl]-4-hydroxy-1H-pyrazole-3-carboxylic acid,
1152614-40-8,
AC1Q7464,
ZINC37296615,
AKOS008121871,
MCULE-7227486206,
NE19924,
EN300-72488,
|
| Complexity | 382 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 306.002g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 306.625g/mol |
| Monoisotopic Mass | 306.002g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 75.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
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Certificate of Analysis
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