4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine

C11H11BrIN3O — CID 121228915

IUPAC4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine
SMILESBrc1ccnc2c1c(I)nn2C1CCCCO1
InChIInChI=1S/C11H11BrIN3O/c12-7-4-5-14-11-9(7)10(13)15-16(11)8-3-1-2-6-17-8/h4-5,8H,1-3,6H2
InChIKeyLZBHMFYFUWVMQW-UHFFFAOYSA-N
MW408.04 g/mol
LogP3.50
Rot. Bonds1

About 4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine

4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine (PubChem CID 121228915) has the molecular formula C11H11BrIN3O and a molecular weight of 408.04 g/mol. Its IUPAC name is 4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine.

Molecular Properties

Compound Name4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine
PubChem CID121228915
Molecular FormulaC11H11BrIN3O
Molecular Weight408.04 g/mol
Exact Mass406.91
IUPAC Name4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine
SMILESBrc1ccnc2c1c(I)nn2C1CCCCO1
InChIInChI=1S/C11H11BrIN3O/c12-7-4-5-14-11-9(7)10(13)15-16(11)8-3-1-2-6-17-8/h4-5,8H,1-3,6H2
InChIKeyLZBHMFYFUWVMQW-UHFFFAOYSA-N
XLogP3.50
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.04
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine?
The IUPAC name of 4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine (CID 121228915) is 4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine.
What is the SMILES notation for 4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine?
The canonical SMILES for 4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine is Brc1ccnc2c1c(I)nn2C1CCCCO1.
What is the InChIKey of 4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine?
The InChIKey is LZBHMFYFUWVMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrIN3O/c12-7-4-5-14-11-9(7)10(13)15-16(11)8-3-1-2-6-17-8/h4-5,8H,1-3,6H2.
What are the key properties of 4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine?
4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine has a molecular weight of 408.04 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine is sourced from PubChem (CID 121228915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).