| CAS Number | 716362-12-8 |
| Catalog Number | AG01A4LN |
| Chemical Name | 4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid |
| IUPAC Name | 4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid |
| InChI | InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-10-3(2)4(11)12/h1H,(H,9,10)(H,11,12) |
| InChI Key | DAJWLVKYZBEQFI-UHFFFAOYSA-N |
| MDL Number | MFCD28650915 |
| Molecular Formula | C5H3F3N2O2 |
| Molecular Weight | 180.0847 |
| SMILES | C=1(C(=NNC1)C(=O)O)C(F)(F)F |
| Synonyms | 716362-12-8,
4-(trifluoromethyl)-1H-pyrazole-5-carboxylic acid,
4-(trifluoromethyl)-1h-pyrazole-3-carboxylic acid,
1H-Pyrazole-3-carboxylic acid, 4-(trifluoromethyl)-,
SCHEMBL1020667,
ZINC75395073,
AKOS022667860,
AKOS023839006,
Z2583036244,
|
| Complexity | 194 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 180.015g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 180.086g/mol |
| Monoisotopic Mass | 180.015g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 66A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number