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

C15H23N3O — CID 2969940

IUPAC1-heptan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCCCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21
InChIInChI=1S/C15H23N3O/c1-5-6-7-8-12(4)18-14-13(15(19)17-18)10(2)9-11(3)16-14/h9,12H,5-8H2,1-4H3,(H,17,19)
InChIKeySBSATEQMPCDNCN-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.48
Rot. Bonds5

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

1-heptan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 2969940) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-heptan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name1-heptan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID2969940
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name1-heptan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCCCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21
InChIInChI=1S/C15H23N3O/c1-5-6-7-8-12(4)18-14-13(15(19)17-18)10(2)9-11(3)16-14/h9,12H,5-8H2,1-4H3,(H,17,19)
InChIKeySBSATEQMPCDNCN-UHFFFAOYSA-N
XLogP3.48
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.48
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 1-heptan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 1-heptan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one (CID 2969940) is 1-heptan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 1-heptan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 1-heptan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one is CCCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21.
What is the InChIKey of 1-heptan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is SBSATEQMPCDNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-5-6-7-8-12(4)18-14-13(15(19)17-18)10(2)9-11(3)16-14/h9,12H,5-8H2,1-4H3,(H,17,19).
What are the key properties of 1-heptan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
1-heptan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 261.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 2969940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).