| CAS Number | 113808-88-1 |
| Catalog Number | AG019V8O(AGN-PC-0169CB) |
| Chemical Name | 1-(4-bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C12H11BrN2O2/c1-7-11(12(16)17)8(2)15(14-7)10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H,16,17) |
| InChI Key | PIBOZBTXIGCQQJ-UHFFFAOYSA-N |
| MDL Number | MFCD09741636 |
| Molecular Formula | C12H11BrN2O2 |
| Molecular Weight | 295.1319 |
| SMILES | CC1C(C(O)=O)=C(C)N(C2=CC=C(Br)C=C2)N=1 |
| Synonyms | 1-(4-bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid,
113808-88-1,
AC1Q2PJJ,
CTK5I7515,
MFCD09741636,
ZINC19258406,
AKOS000150848,
MCULE-1060729800,
NE26727,
EN300-44086,
1-(4-Bromo-phenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid,
1-(4-bromophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid, AldrichCPR,
|
| Complexity | 292 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 294g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 295.136g/mol |
| Monoisotopic Mass | 294g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number