4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one

C18H12N4O3 — CID 7339687

IUPAC4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESO=c1c2c(-c3cccc([N+](=O)[O-])c3)ccnc2[nH]n1-c1ccccc1
InChIInChI=1S/C18H12N4O3/c23-18-16-15(12-5-4-8-14(11-12)22(24)25)9-10-19-17(16)20-21(18)13-6-2-1-3-7-13/h1-11H,(H,19,20)
InChIKeyNMUYGDXGABYTQJ-UHFFFAOYSA-N
MW332.32 g/mol
LogP3.29
Rot. Bonds3

About 4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one

4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 7339687) has the molecular formula C18H12N4O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID7339687
Molecular FormulaC18H12N4O3
Molecular Weight332.32 g/mol
Exact Mass332.09
IUPAC Name4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESO=c1c2c(-c3cccc([N+](=O)[O-])c3)ccnc2[nH]n1-c1ccccc1
InChIInChI=1S/C18H12N4O3/c23-18-16-15(12-5-4-8-14(11-12)22(24)25)9-10-19-17(16)20-21(18)13-6-2-1-3-7-13/h1-11H,(H,19,20)
InChIKeyNMUYGDXGABYTQJ-UHFFFAOYSA-N
XLogP3.29
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 7339687) is 4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one is O=c1c2c(-c3cccc([N+](=O)[O-])c3)ccnc2[nH]n1-c1ccccc1.
What is the InChIKey of 4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is NMUYGDXGABYTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3/c23-18-16-15(12-5-4-8-14(11-12)22(24)25)9-10-19-17(16)20-21(18)13-6-2-1-3-7-13/h1-11H,(H,19,20).
What are the key properties of 4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 332.32 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 7339687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).