| CAS Number | 1343894-50-7 |
| Catalog Number | AG01A3IS(AGN-PC-0WO6DP) |
| Chemical Name | 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1h-pyrazol-4-yl]acetic acid |
| IUPAC Name | 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetic acid |
| InChI | InChI=1S/C9H11F3N2O2/c1-5-7(3-8(15)16)6(2)14(13-5)4-9(10,11)12/h3-4H2,1-2H3,(H,15,16) |
| InChI Key | UCFGWZYLWDZPDR-UHFFFAOYSA-N |
| MDL Number | MFCD19611407 |
| Molecular Formula | C9H11F3N2O2 |
| Molecular Weight | 236.1910 |
| SMILES | O=C(O)CC1=C(C)N(CC(F)(F)F)N=C1C |
| Synonyms | 2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]acetic acid,
1343894-50-7,
ZINC68955009,
AKOS013250863,
MCULE-9345538996,
NE18542,
Z1551476040,
[3,5-Dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]acetic acid,
|
| Complexity | 270 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 236.077g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 236.194g/mol |
| Monoisotopic Mass | 236.077g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
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Certificate of Analysis
Lot Number