6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one

C18H17BrFN3O2 — CID 58216880

IUPAC6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one
SMILESO=C1CC(Cc2ccc(F)c(Br)c2)=Nc2c1cnn2C1CCOCC1
InChIInChI=1S/C18H17BrFN3O2/c19-15-8-11(1-2-16(15)20)7-12-9-17(24)14-10-21-23(18(14)22-12)13-3-5-25-6-4-13/h1-2,8,10,13H,3-7,9H2
InChIKeyBMGZYBHPNVLIOO-UHFFFAOYSA-N
MW406.26 g/mol
LogP4.04
Rot. Bonds3

About 6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one

6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one (PubChem CID 58216880) has the molecular formula C18H17BrFN3O2 and a molecular weight of 406.26 g/mol. Its IUPAC name is 6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one.

Molecular Properties

Compound Name6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one
PubChem CID58216880
Molecular FormulaC18H17BrFN3O2
Molecular Weight406.26 g/mol
Exact Mass405.05
IUPAC Name6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one
SMILESO=C1CC(Cc2ccc(F)c(Br)c2)=Nc2c1cnn2C1CCOCC1
InChIInChI=1S/C18H17BrFN3O2/c19-15-8-11(1-2-16(15)20)7-12-9-17(24)14-10-21-23(18(14)22-12)13-3-5-25-6-4-13/h1-2,8,10,13H,3-7,9H2
InChIKeyBMGZYBHPNVLIOO-UHFFFAOYSA-N
XLogP4.04
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.26
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one?
The IUPAC name of 6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one (CID 58216880) is 6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one.
What is the SMILES notation for 6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one?
The canonical SMILES for 6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one is O=C1CC(Cc2ccc(F)c(Br)c2)=Nc2c1cnn2C1CCOCC1.
What is the InChIKey of 6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one?
The InChIKey is BMGZYBHPNVLIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN3O2/c19-15-8-11(1-2-16(15)20)7-12-9-17(24)14-10-21-23(18(14)22-12)13-3-5-25-6-4-13/h1-2,8,10,13H,3-7,9H2.
What are the key properties of 6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one?
6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one has a molecular weight of 406.26 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-bromo-4-fluorophenyl)methyl]-1-(oxan-4-yl)-5H-pyrazolo[5,4-b]pyridin-4-one is sourced from PubChem (CID 58216880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).