| CAS Number | 1006451-37-1 |
| Catalog Number | AG00H99Y(AGN-PC-0WBAMZ) |
| Chemical Name | 4-Bromo-1-isopropyl-1H-pyrazole-3-carboxylic acid |
| IUPAC Name | 4-bromo-1-propan-2-ylpyrazole-3-carboxylic acid |
| InChI | InChI=1S/C7H9BrN2O2/c1-4(2)10-3-5(8)6(9-10)7(11)12/h3-4H,1-2H3,(H,11,12) |
| InChI Key | ZLQGMHAFGMQGTD-UHFFFAOYSA-N |
| MDL Number | MFCD06805228 |
| Molecular Formula | C7H9BrN2O2 |
| Molecular Weight | 233.0626 |
| SMILES | CC(N1N=C(C(O)=O)C(Br)=C1)C |
| Synonyms | 4-BROMO-1-ISOPROPYL-1H-PYRAZOLE-3-CARBOXYLIC ACID,
1006451-37-1,
CTK7J1121,
ALBB-013439,
ZX-AN012215,
MFCD06805228,
STL414492,
ZINC11920475,
AKOS000308834,
FCH1382531,
MCULE-2428009979,
R9453,
4-bromo-1-isopropylpyrazole-3-carboxylic acid,
EN300-230240,
4-bromo-1-(propan-2-yl)-1H-pyrazole-3-carboxylic acid,
1H-pyrazole-3-carboxylic acid, 4-bromo-1-(1-methylethyl)-,
|
| Complexity | 186 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.985g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 233.065g/mol |
| Monoisotopic Mass | 231.985g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 55.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number