| CAS Number | 1399653-86-1 |
| Catalog Number | AG00VVCL(AGN-PC-0WBKV3) |
| Chemical Name | 3-Bromo-1-methyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 3-bromo-1-methylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C5H5BrN2O2/c1-8-2-3(5(9)10)4(6)7-8/h2H,1H3,(H,9,10) |
| InChI Key | LJOMSWUFAYFYEA-UHFFFAOYSA-N |
| MDL Number | MFCD22420864 |
| Molecular Formula | C5H5BrN2O2 |
| Molecular Weight | 205.0094 |
| SMILES | CN1C=C(C(=N1)Br)C(=O)O |
| Synonyms | 3-Bromo-1-methyl-1H-pyrazole-4-carboxylic acid,
1399653-86-1,
SCHEMBL8785601,
LJOMSWUFAYFYEA-UHFFFAOYSA-N,
MFCD22420864,
ZINC84237290,
AKOS023400328,
NS-02163,
|
| Complexity | 153 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 203.953g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 205.011g/mol |
| Monoisotopic Mass | 203.953g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number