| CAS Number | 1103427-26-4 |
| Catalog Number | AG00HBPD(AGN-PC-0WQZS9) |
| Chemical Name | 1-Propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid |
| IUPAC Name | 1-propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid |
| InChI | InChI=1S/C8H9F3N2O2/c1-2-3-13-4-5(7(14)15)6(12-13)8(9,10)11/h4H,2-3H2,1H3,(H,14,15) |
| InChI Key | ZDRFYXGFSLMLRC-UHFFFAOYSA-N |
| MDL Number | MFCD28024841 |
| Molecular Formula | C8H9F3N2O2 |
| Molecular Weight | 222.1645 |
| SMILES | CCCn1cc(c(n1)C(F)(F)F)C(=O)O |
| Synonyms | 1103427-26-4,
1-Propyl-3-(trifluoromethyl)pyrazole-4-carboxylic acid,
1-Propyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid,
ZINC74042858,
AKOS027446281,
|
| Complexity | 245 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 222.062g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 222.167g/mol |
| Monoisotopic Mass | 222.062g/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 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number