| CAS Number | 1005584-44-0 |
| Catalog Number | AG00910K(AGN-PC-0WB92F) |
| Chemical Name | 2-(4-BROMO-5-METHYL-3-(TRIFLUOROMETHYL)-1H-PYRAZOL-1-YL)PROPANOIC ACID |
| IUPAC Name | 2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoic acid |
| InChI | InChI=1S/C8H8BrF3N2O2/c1-3-5(9)6(8(10,11)12)13-14(3)4(2)7(15)16/h4H,1-2H3,(H,15,16) |
| InChI Key | DJOJMQVILNQNNZ-UHFFFAOYSA-N |
| MDL Number | MFCD03419689 |
| Molecular Formula | C8H8BrF3N2O2 |
| Molecular Weight | 301.0605 |
| SMILES | CC(N1C(C)=C(Br)C(C(F)(F)F)=N1)C(O)=O |
| Synonyms | 1005584-44-0,
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid,
2-(4-bromo-5-methyl-3-(trifluoromethyl)-1h-pyrazol-1-yl)propanoic acid,
2-(4-Bromo-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-propionic acid,
CHEMBL3445146,
CTK7I4753,
MFCD03419689,
SBB020490,
STK312806,
AKOS000308185,
MCULE-8294593627,
EN300-83594,
F2169-0799,
Z1741966022,
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazolyl]propanoic acid,
|
| Complexity | 287 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 299.972g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 301.063g/mol |
| Monoisotopic Mass | 299.972g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number