| CAS Number | 1354954-37-2 |
| Catalog Number | AG019QYX |
| Chemical Name | 1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one |
| IUPAC Name | 1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2,2,2-trifluoroethanone |
| InChI | InChI=1S/C13H11F3N2O/c1-8-11(12(19)13(14,15)16)9(2)18(17-8)10-6-4-3-5-7-10/h3-7H,1-2H3 |
| InChI Key | BILREAOGAADGTO-UHFFFAOYSA-N |
| MDL Number | MFCD20441610 |
| Molecular Formula | C13H11F3N2O |
| Molecular Weight | 268.2344 |
| SMILES | CC1C(C(C(F)(F)F)=O)=C(C)N(C2=CC=CC=C2)N=1 |
| Synonyms | 1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one,
1354954-37-2,
ZINC71373251,
AKOS023166334,
MCULE-1358409079,
NE26233,
EN300-88666,
Z1262395899,
1-(1-Phenyl-3,5-dimethyl-1H-pyrazole-4-yl)-2,2,2-trifluoroethanone,
|
| Complexity | 339 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 268.082g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 268.239g/mol |
| Monoisotopic Mass | 268.082g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 34.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.7 |
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Certificate of Analysis
Lot Number