| CAS Number | 1006434-30-5 |
| Catalog Number | AG01DUWH(AGN-PC-0WB9T3) |
| Chemical Name | 1-[1-Methyl-3-(trifluoromethyl)-1h-pyrazol-5-yl]ethanone |
| IUPAC Name | 1-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]ethanone |
| InChI | InChI=1S/C7H7F3N2O/c1-4(13)5-3-6(7(8,9)10)11-12(5)2/h3H,1-2H3 |
| InChI Key | VGYXGSWKLZXQRB-UHFFFAOYSA-N |
| MDL Number | MFCD04968850 |
| Molecular Formula | C7H7F3N2O |
| Molecular Weight | 192.1385 |
| SMILES | CC(C1N(C)N=C(C(F)(F)F)C=1)=O |
| Synonyms | 1-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]ethanone,
1006434-30-5,
5-acetyl-1-methyl-3-(trifluoromethyl)pyrazole,
SCHEMBL13064210,
CTK5J9537,
ZINC2536693,
MFCD04968850,
SBB021690,
STK349468,
AKOS000307602,
MCULE-2835720278,
ST45127863,
1-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]ethan-1-one,
Ethanone, 1-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-,
1-(2-Methyl-5-trifluoromethyl-2H-pyrazol-3-yl)-ethanone,
|
| Complexity | 216 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 192.051g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 192.141g/mol |
| Monoisotopic Mass | 192.051g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 34.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number