| CAS Number | 1186609-73-3 |
| Catalog Number | AG01DUCA |
| Chemical Name | 5-nitro-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one |
| IUPAC Name | 5-nitro-1,2-dihydropyrazolo[3,4-b]pyridin-3-one |
| InChI | InChI=1S/C6H4N4O3/c11-6-4-1-3(10(12)13)2-7-5(4)8-9-6/h1-2H,(H2,7,8,9,11) |
| InChI Key | RNBOURUUSIHRIZ-UHFFFAOYSA-N |
| MDL Number | MFCD18917374 |
| Molecular Formula | C6H4N4O3 |
| Molecular Weight | 180.1210 |
| SMILES | [O-][N+](C1=CC2=C(NNC2=O)N=C1)=O |
| Synonyms | 5-nitro-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one,
1186609-73-3,
3-Hydroxy-5-nitro-1H-pyrazolo[3,4-b]pyridine,
SCHEMBL1593872,
RNBOURUUSIHRIZ-UHFFFAOYSA-N,
ZINC68592596,
AKOS023166491,
NE57852,
5-nitro-1H-pyrazolo[3,4-b]pyridin-3-ol,
EN300-78759,
Z1983037357,
3H-Pyrazolo[3,4-b]pyridin-3-one, 1,2-dihydro-5-nitro-,
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| Complexity | 251 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 180.028g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 180.123g/mol |
| Monoisotopic Mass | 180.028g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 99.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 0.2 |
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Certificate of Analysis
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