5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine

C23H21BrN4O — CID 170545992

IUPAC5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
SMILESCc1cccnc1-c1ccc(-c2nn(C3CCCCO3)c3ncc(Br)cc23)cc1
InChIInChI=1S/C23H21BrN4O/c1-15-5-4-11-25-21(15)16-7-9-17(10-8-16)22-19-13-18(24)14-26-23(19)28(27-22)20-6-2-3-12-29-20/h4-5,7-11,13-14,20H,2-3,6,12H2,1H3
InChIKeyYZALUJMQTKHVES-UHFFFAOYSA-N
MW449.35 g/mol
LogP5.93
Rot. Bonds3

About 5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine

5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine (PubChem CID 170545992) has the molecular formula C23H21BrN4O and a molecular weight of 449.35 g/mol. Its IUPAC name is 5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
PubChem CID170545992
Molecular FormulaC23H21BrN4O
Molecular Weight449.35 g/mol
Exact Mass448.09
IUPAC Name5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
SMILESCc1cccnc1-c1ccc(-c2nn(C3CCCCO3)c3ncc(Br)cc23)cc1
InChIInChI=1S/C23H21BrN4O/c1-15-5-4-11-25-21(15)16-7-9-17(10-8-16)22-19-13-18(24)14-26-23(19)28(27-22)20-6-2-3-12-29-20/h4-5,7-11,13-14,20H,2-3,6,12H2,1H3
InChIKeyYZALUJMQTKHVES-UHFFFAOYSA-N
XLogP5.93
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.35
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
The IUPAC name of 5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine (CID 170545992) is 5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
The canonical SMILES for 5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine is Cc1cccnc1-c1ccc(-c2nn(C3CCCCO3)c3ncc(Br)cc23)cc1.
What is the InChIKey of 5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
The InChIKey is YZALUJMQTKHVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O/c1-15-5-4-11-25-21(15)16-7-9-17(10-8-16)22-19-13-18(24)14-26-23(19)28(27-22)20-6-2-3-12-29-20/h4-5,7-11,13-14,20H,2-3,6,12H2,1H3.
What are the key properties of 5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine?
5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine has a molecular weight of 449.35 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(3-methyl-2-pyridinyl)phenyl]-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 170545992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).