| CAS Number | 926258-29-9 |
| Catalog Number | AG00GUCL |
| Chemical Name | 4-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid |
| IUPAC Name | 4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid |
| InChI | InChI=1S/C12H11BrN2O2/c1-7-11(13)8(2)15(14-7)10-5-3-9(4-6-10)12(16)17/h3-6H,1-2H3,(H,16,17) |
| InChI Key | XBWZVHNQPHRSAL-UHFFFAOYSA-N |
| MDL Number | MFCD06660798 |
| Molecular Formula | C12H11BrN2O2 |
| Molecular Weight | 295.1319 |
| SMILES | CC1=NN(C(=C1Br)C)C2=CC=C(C=C2)C(=O)O |
| Synonyms | 4-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)benzoic acid,
926258-29-9,
AC1NLPTT,
AC1Q2PJD,
CTK7I7998,
ZINC4205288,
AKOS000122787,
MCULE-8282108692,
NE25148,
EN300-12468,
4-(4-bromo-3,5-dimethylpyrazol-1-yl)benzoic acid,
J-513457,
Z359419794,
CID4961912,
4-(4-bromo-3,5-dimethyl-pyrazol-1-yl)benzoic Acid,
|
| 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