| CAS Number | 1049605-66-4 |
| Catalog Number | AG019M10 |
| Chemical Name | 3-{1,3,4-trimethyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid |
| IUPAC Name | 3-(1,3,4-trimethyl-6-oxo-7H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid |
| InChI | InChI=1S/C12H15N3O3/c1-6-8(4-5-9(16)17)12(18)13-11-10(6)7(2)14-15(11)3/h4-5H2,1-3H3,(H,13,18)(H,16,17) |
| InChI Key | XFIPPMPURUKLOE-UHFFFAOYSA-N |
| MDL Number | MFCD10666940 |
| Molecular Formula | C12H15N3O3 |
| Molecular Weight | 249.2658 |
| SMILES | CC1C2=C(NC(C(=C2C)CCC(O)=O)=O)N(C)N=1 |
| Synonyms | 3-{1,3,4-trimethyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-5-yl}propanoic acid,
1049605-66-4,
3-(1,3,4-trimethyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl)propanoic acid,
AC1Q409U,
CTK7J2901,
CTK8F4553,
ZINC12480438,
AKOS023166271,
MCULE-3935216516,
NE36864,
EN300-33661,
Z361993996,
|
| Complexity | 419 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 249.111g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.27g/mol |
| Monoisotopic Mass | 249.111g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 84.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number