1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone

C13H14BrN3O2 — CID 174334366

IUPAC1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone
SMILESCC(=O)c1nc2nn(C3CCCCO3)cc2cc1Br
InChIInChI=1S/C13H14BrN3O2/c1-8(18)12-10(14)6-9-7-17(16-13(9)15-12)11-4-2-3-5-19-11/h6-7,11H,2-5H2,1H3
InChIKeyNHGADIZBEDTLJL-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.10
Rot. Bonds2

About 1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone

1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone (PubChem CID 174334366) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone
PubChem CID174334366
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone
SMILESCC(=O)c1nc2nn(C3CCCCO3)cc2cc1Br
InChIInChI=1S/C13H14BrN3O2/c1-8(18)12-10(14)6-9-7-17(16-13(9)15-12)11-4-2-3-5-19-11/h6-7,11H,2-5H2,1H3
InChIKeyNHGADIZBEDTLJL-UHFFFAOYSA-N
XLogP3.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone?
The IUPAC name of 1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone (CID 174334366) is 1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone is CC(=O)c1nc2nn(C3CCCCO3)cc2cc1Br.
What is the InChIKey of 1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone?
The InChIKey is NHGADIZBEDTLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-8(18)12-10(14)6-9-7-17(16-13(9)15-12)11-4-2-3-5-19-11/h6-7,11H,2-5H2,1H3.
What are the key properties of 1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone?
1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone has a molecular weight of 324.18 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 174334366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).