| CAS Number | 1258641-03-0 |
| Catalog Number | AG01AB7X |
| Chemical Name | 2-{2,4,6-trimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid |
| IUPAC Name | 2-(2,4,6-trimethyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-5-yl)acetic acid |
| InChI | InChI=1S/C11H13N3O3/c1-5-7(4-8(15)16)6(2)12-10-9(5)11(17)14(3)13-10/h4H2,1-3H3,(H,12,13)(H,15,16) |
| InChI Key | WPVQJJMDTRCQOR-UHFFFAOYSA-N |
| MDL Number | MFCD17977109 |
| Molecular Formula | C11H13N3O3 |
| Molecular Weight | 235.2392 |
| SMILES | CC1=C(CC(O)=O)C(C)=C2C(NN(C2=O)C)=N1 |
| Synonyms | 2-{2,4,6-trimethyl-3-oxo-1H,2H,3H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid,
1258641-03-0,
AC1Q40GR,
ZINC57218756,
AKOS023166471,
MCULE-5195450279,
NE46567,
EN300-70729,
Z1222278655,
2-{2,4,6-trimethyl-3-oxo-2H,3H,7H-pyrazolo[3,4-b]pyridin-5-yl}acetic acid,
|
| Complexity | 347 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 235.096g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 235.243g/mol |
| Monoisotopic Mass | 235.096g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 82.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number