4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one

C16H25N3O — CID 3925755

IUPAC4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCCCCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21
InChIInChI=1S/C16H25N3O/c1-5-6-7-8-9-13(4)19-15-14(16(20)18-19)11(2)10-12(3)17-15/h10,13H,5-9H2,1-4H3,(H,18,20)
InChIKeySXIDSPSGHYOOSV-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.87
Rot. Bonds6

About 4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one

4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 3925755) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID3925755
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCCCCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21
InChIInChI=1S/C16H25N3O/c1-5-6-7-8-9-13(4)19-15-14(16(20)18-19)11(2)10-12(3)17-15/h10,13H,5-9H2,1-4H3,(H,18,20)
InChIKeySXIDSPSGHYOOSV-UHFFFAOYSA-N
XLogP3.87
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one (CID 3925755) is 4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one is CCCCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21.
What is the InChIKey of 4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is SXIDSPSGHYOOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-5-6-7-8-9-13(4)19-15-14(16(20)18-19)11(2)10-12(3)17-15/h10,13H,5-9H2,1-4H3,(H,18,20).
What are the key properties of 4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one?
4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 275.40 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-1-octan-2-yl-2H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 3925755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).