3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one

C11H9N7O3 — CID 10891485

IUPAC3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESNc1[nH]nc2nc(N)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c12
InChIInChI=1S/C11H9N7O3/c12-8-7-9(16-15-8)14-11(13)17(10(7)19)5-1-3-6(4-2-5)18(20)21/h1-4H,(H5,12,13,14,15,16)
InChIKeyAFJRQBWAWKFPCP-UHFFFAOYSA-N
MW287.24 g/mol
LogP0.18
Rot. Bonds2

About 3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one

3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (PubChem CID 10891485) has the molecular formula C11H9N7O3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
PubChem CID10891485
Molecular FormulaC11H9N7O3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
SMILESNc1[nH]nc2nc(N)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c12
InChIInChI=1S/C11H9N7O3/c12-8-7-9(16-15-8)14-11(13)17(10(7)19)5-1-3-6(4-2-5)18(20)21/h1-4H,(H5,12,13,14,15,16)
InChIKeyAFJRQBWAWKFPCP-UHFFFAOYSA-N
XLogP0.18
TPSA158.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-amino-2-methyl-7-(4-nitrophenyl)-1H-purin-6-one
CID 137254771
3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58533287
2-amino-1-[(4-nitrophenyl)methyl]-7H-purin-6-one
CID 174760334
3-amino-5-(4-ethylphenyl)-6-(2-methylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
CID 68953113
4-(4-nitrophenyl)-3-piperidin-2-yl-1H-1,2,4-triazol-5-one
CID 81482016
6-amino-3-methyl-4-(4-nitrophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 54752600
4-amino-3-(4-fluorophenyl)-5-(4-methoxyphenyl)-7-(4-nitrophenyl)pyrido[2,3-d]pyrimidine-2-thione
CID 10051659
8-amino-7-(3-nitrophenyl)-1H-purin-6-one
CID 137254738
5,5-dimethyl-3-(4-nitrophenyl)-1,3-diazinane-2,4-dione
CID 115429011
3-(4-nitrophenyl)-2-phenylquinazolin-4-one
CID 921318
6-chloro-8-methyl-7-(4-nitrophenyl)purine
CID 132588094
6-amino-1-(4-chlorophenyl)-2-[(4-nitrophenyl)methylsulfanyl]pyrimidin-4-one
CID 3621924

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one (CID 10891485) is 3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is Nc1[nH]nc2nc(N)n(-c3ccc([N+](=O)[O-])cc3)c(=O)c12.
What is the InChIKey of 3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
The InChIKey is AFJRQBWAWKFPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7O3/c12-8-7-9(16-15-8)14-11(13)17(10(7)19)5-1-3-6(4-2-5)18(20)21/h1-4H,(H5,12,13,14,15,16).
What are the key properties of 3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one?
3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one has a molecular weight of 287.24 g/mol, XLogP of 0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-(4-nitrophenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 10891485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).