1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene

C16H19N5O — CID 170737887

IUPAC1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene
SMILESC=CC.Cn1ncc2cc(C#N)c(N3CC4CC3CO4)nc21
InChIInChI=1S/C13H13N5O.C3H6/c1-17-12-9(5-15-17)2-8(4-14)13(16-12)18-6-11-3-10(18)7-19-11;1-3-2/h2,5,10-11H,3,6-7H2,1H3;3H,1H2,2H3
InChIKeyGERLFYUCBDFHNW-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.01
Rot. Bonds1

About 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene

1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene (PubChem CID 170737887) has the molecular formula C16H19N5O and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene.

Molecular Properties

Compound Name1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene
PubChem CID170737887
Molecular FormulaC16H19N5O
Molecular Weight297.36 g/mol
Exact Mass297.16
IUPAC Name1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene
SMILESC=CC.Cn1ncc2cc(C#N)c(N3CC4CC3CO4)nc21
InChIInChI=1S/C13H13N5O.C3H6/c1-17-12-9(5-15-17)2-8(4-14)13(16-12)18-6-11-3-10(18)7-19-11;1-3-2/h2,5,10-11H,3,6-7H2,1H3;3H,1H2,2H3
InChIKeyGERLFYUCBDFHNW-UHFFFAOYSA-N
XLogP2.01
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene?
The IUPAC name of 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene (CID 170737887) is 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene.
What is the SMILES notation for 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene?
The canonical SMILES for 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene is C=CC.Cn1ncc2cc(C#N)c(N3CC4CC3CO4)nc21.
What is the InChIKey of 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene?
The InChIKey is GERLFYUCBDFHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O.C3H6/c1-17-12-9(5-15-17)2-8(4-14)13(16-12)18-6-11-3-10(18)7-19-11;1-3-2/h2,5,10-11H,3,6-7H2,1H3;3H,1H2,2H3.
What are the key properties of 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene?
1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene has a molecular weight of 297.36 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrazolo[3,4-b]pyridine-5-carbonitrile;prop-1-ene is sourced from PubChem (CID 170737887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).