| CAS Number | 1154937-57-1 |
| Catalog Number | AG01AB4K |
| Chemical Name | 1-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 1-(3-bromophenyl)-5-methylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C11H9BrN2O2/c1-7-10(11(15)16)6-13-14(7)9-4-2-3-8(12)5-9/h2-6H,1H3,(H,15,16) |
| InChI Key | ULQBDRMGIOUASN-UHFFFAOYSA-N |
| MDL Number | MFCD12134477 |
| Molecular Formula | C11H9BrN2O2 |
| Molecular Weight | 281.1054 |
| SMILES | CC1N(C2=CC(Br)=CC=C2)N=CC=1C(O)=O |
| Synonyms | 1-(3-bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid,
1154937-57-1,
AC1Q2EU4,
SCHEMBL18706805,
ZINC35778643,
AKOS008135487,
MCULE-5808660538,
NE15408,
EN300-70466,
|
| Complexity | 275 |
| 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 | 2.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number