| CAS Number | 1251249-98-5 |
| Catalog Number | AG01AAI5 |
| Chemical Name | 3-Bromo-1-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid |
| IUPAC Name | 5-bromo-2-(4-fluorophenyl)pyrazole-3-carboxylic acid |
| InChI | InChI=1S/C10H6BrFN2O2/c11-9-5-8(10(15)16)14(13-9)7-3-1-6(12)2-4-7/h1-5H,(H,15,16) |
| InChI Key | MLNXUKVJHGFLCU-UHFFFAOYSA-N |
| MDL Number | MFCD16683349 |
| Molecular Formula | C10H6BrFN2O2 |
| Molecular Weight | 285.0692 |
| SMILES | C1=CC(=CC=C1N2C(=CC(=N2)Br)C(=O)O)F |
| Synonyms | 3-bromo-1-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid,
1251249-98-5,
AC1Q72YY,
SCHEMBL15939216,
MLNXUKVJHGFLCU-UHFFFAOYSA-N,
ZINC50479560,
AKOS011392887,
MCULE-1010130915,
NE59309,
EN300-68678,
Z1270403513,
5-bromo-2-(4-fluoro-phenyl)-2H-pyrazole-3-carboxylic acid,
|
| Complexity | 272 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 283.96g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 285.072g/mol |
| Monoisotopic Mass | 283.96g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number