4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one

C24H16BrN3O — CID 132545090

IUPAC4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESO=c1c2c(-c3ccc(Br)cc3)cc(-c3ccccc3)nc2[nH]n1-c1ccccc1
InChIInChI=1S/C24H16BrN3O/c25-18-13-11-16(12-14-18)20-15-21(17-7-3-1-4-8-17)26-23-22(20)24(29)28(27-23)19-9-5-2-6-10-19/h1-15H,(H,26,27)
InChIKeyVCYZSMFJUPPJKZ-UHFFFAOYSA-N
MW442.32 g/mol
LogP5.81
Rot. Bonds3

About 4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one

4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 132545090) has the molecular formula C24H16BrN3O and a molecular weight of 442.32 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID132545090
Molecular FormulaC24H16BrN3O
Molecular Weight442.32 g/mol
Exact Mass441.05
IUPAC Name4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESO=c1c2c(-c3ccc(Br)cc3)cc(-c3ccccc3)nc2[nH]n1-c1ccccc1
InChIInChI=1S/C24H16BrN3O/c25-18-13-11-16(12-14-18)20-15-21(17-7-3-1-4-8-17)26-23-22(20)24(29)28(27-23)19-9-5-2-6-10-19/h1-15H,(H,26,27)
InChIKeyVCYZSMFJUPPJKZ-UHFFFAOYSA-N
XLogP5.81
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one (CID 132545090) is 4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one is O=c1c2c(-c3ccc(Br)cc3)cc(-c3ccccc3)nc2[nH]n1-c1ccccc1.
What is the InChIKey of 4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is VCYZSMFJUPPJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16BrN3O/c25-18-13-11-16(12-14-18)20-15-21(17-7-3-1-4-8-17)26-23-22(20)24(29)28(27-23)19-9-5-2-6-10-19/h1-15H,(H,26,27).
What are the key properties of 4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 442.32 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2,6-diphenyl-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 132545090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).