| CAS Number | 229163-39-7 |
| Catalog Number | AG00BEFX(AGN-PC-0WA3RV) |
| Chemical Name | 1-(4-Bromophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 1-(4-bromophenyl)-5-methylpyrazole-3-carboxylic acid |
| InChI | InChI=1S/C11H9BrN2O2/c1-7-6-10(11(15)16)13-14(7)9-4-2-8(12)3-5-9/h2-6H,1H3,(H,15,16) |
| InChI Key | GBVBVQGYDHSPRL-UHFFFAOYSA-N |
| MDL Number | MFCD08443742 |
| Molecular Formula | C11H9BrN2O2 |
| Molecular Weight | 281.1054 |
| SMILES | CC1N(C2=CC=C(Br)C=C2)N=C(C(O)=O)C=1 |
| Synonyms | 1-(4-bromophenyl)-5-methyl-1H-pyrazole-3-carboxylic acid,
229163-39-7,
1-(4-BROMO-PHENYL)-5-METHYL-1H-PYRAZOLE-3-CARBOXYLIC ACID,
CTK1A0299,
DTXSID00628541,
ZINC8700445,
AKOS009151490,
MCULE-4378917964,
NE38191,
NS-04614,
FT-0711530,
Z1354487567,
1H-Pyrazole-3-carboxylicacid, 1-(4-bromophenyl)-5-methyl-,
1-(4-bromophenyl)-5-methylpyrazole-3-carboxylic acid,
229162-11-2,
|
| Complexity | 267 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 279.985g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 281.109g/mol |
| Monoisotopic Mass | 279.985g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number