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

C14H21N3O — CID 3436932

IUPAC1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21
InChIInChI=1S/C14H21N3O/c1-5-6-7-11(4)17-13-12(14(18)16-17)9(2)8-10(3)15-13/h8,11H,5-7H2,1-4H3,(H,16,18)
InChIKeyODUVLGSBYVALGL-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.09
Rot. Bonds4

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

1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 3436932) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID3436932
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
SMILESCCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21
InChIInChI=1S/C14H21N3O/c1-5-6-7-11(4)17-13-12(14(18)16-17)9(2)8-10(3)15-13/h8,11H,5-7H2,1-4H3,(H,16,18)
InChIKeyODUVLGSBYVALGL-UHFFFAOYSA-N
XLogP3.09
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one (CID 3436932) is 1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one is CCCCC(C)n1[nH]c(=O)c2c(C)cc(C)nc21.
What is the InChIKey of 1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is ODUVLGSBYVALGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-5-6-7-11(4)17-13-12(14(18)16-17)9(2)8-10(3)15-13/h8,11H,5-7H2,1-4H3,(H,16,18).
What are the key properties of 1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one?
1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 247.34 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-2-yl-4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 3436932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).