| CAS Number | 1407966-15-7 |
| Catalog Number | AG01A40B(AGN-PC-0WO26A) |
| Chemical Name | 3-bromo-1-tert-butyl-1H-pyrazole-4-carboxylic acid |
| IUPAC Name | 3-bromo-1-tert-butylpyrazole-4-carboxylic acid |
| InChI | InChI=1S/C8H11BrN2O2/c1-8(2,3)11-4-5(7(12)13)6(9)10-11/h4H,1-3H3,(H,12,13) |
| InChI Key | LNPAYNILEPSTRB-UHFFFAOYSA-N |
| MDL Number | MFCD24842748 |
| Molecular Formula | C8H11BrN2O2 |
| Molecular Weight | 247.0891 |
| SMILES | BrC1=NN(C=C1C(=O)O)C(C)(C)C |
| Synonyms | 3-bromo-1-tert-butyl-1H-pyrazole-4-carboxylic acid,
1407966-15-7,
SCHEMBL17658936,
ZINC95347512,
AKOS026726787,
MCULE-9156820845,
NE46597,
|
| Complexity | 215 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 246g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 247.092g/mol |
| Monoisotopic Mass | 246g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number