3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

C16H21N3O — CID 135502633

IUPAC3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(C2CC=CCC2)c2c(n[nH]c2C2CCC2)N1
InChIInChI=1S/C16H21N3O/c20-13-9-12(10-5-2-1-3-6-10)14-15(11-7-4-8-11)18-19-16(14)17-13/h1-2,10-12H,3-9H2,(H2,17,18,19,20)
InChIKeyUYJJUYVTWYBXFK-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.46
Rot. Bonds2

About 3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one

3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (PubChem CID 135502633) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
PubChem CID135502633
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(C2CC=CCC2)c2c(n[nH]c2C2CCC2)N1
InChIInChI=1S/C16H21N3O/c20-13-9-12(10-5-2-1-3-6-10)14-15(11-7-4-8-11)18-19-16(14)17-13/h1-2,10-12H,3-9H2,(H2,17,18,19,20)
InChIKeyUYJJUYVTWYBXFK-UHFFFAOYSA-N
XLogP3.46
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one (CID 135502633) is 3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is O=C1CC(C2CC=CCC2)c2c(n[nH]c2C2CCC2)N1.
What is the InChIKey of 3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
The InChIKey is UYJJUYVTWYBXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c20-13-9-12(10-5-2-1-3-6-10)14-15(11-7-4-8-11)18-19-16(14)17-13/h1-2,10-12H,3-9H2,(H2,17,18,19,20).
What are the key properties of 3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one?
3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one has a molecular weight of 271.36 g/mol, XLogP of 3.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-4-cyclohex-3-en-1-yl-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 135502633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).