| CAS Number | 929975-54-2 |
| Catalog Number | AG01DWVF |
| Chemical Name | 4-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl 3-nitrobenzene-1-sulfonate |
| IUPAC Name | (4-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl) 3-nitrobenzenesulfonate |
| InChI | InChI=1S/C16H16N4O5S/c1-10(2)19-16-14(9-17-19)11(3)7-15(18-16)25-26(23,24)13-6-4-5-12(8-13)20(21)22/h4-10H,1-3H3 |
| InChI Key | KGTKNOZRQLBIPR-UHFFFAOYSA-N |
| MDL Number | MFCD09040453 |
| Molecular Formula | C16H16N4O5S |
| Molecular Weight | 376.3870 |
| SMILES | CC(N1C2=C(C(=CC(=N2)OS(C2=CC([N+]([O-])=O)=CC=C2)(=O)=O)C)C=N1)C |
| Synonyms | 4-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-6-yl 3-nitrobenzene-1-sulfonate,
929975-54-2,
1-isopropyl-4-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl 3-nitrobenzenesulfonate,
AC1Q1Q4N,
CTK5I3807,
ZINC8728680,
AKOS030686405,
MCULE-2191897677,
NE25941,
EN300-26920,
|
| Complexity | 617 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 376.084g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 376.387g/mol |
| Monoisotopic Mass | 376.084g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 128A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number