5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile

C13H18N4O — CID 114199713

IUPAC5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(OC2CC3CCC(C2)N3)c1C#N
InChIInChI=1S/C13H18N4O/c1-8-12(7-14)13(17(2)16-8)18-11-5-9-3-4-10(6-11)15-9/h9-11,15H,3-6H2,1-2H3
InChIKeyNKNYDMWKLKVIDE-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.26
Rot. Bonds2

About 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile

5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile (PubChem CID 114199713) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile
PubChem CID114199713
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile
SMILESCc1nn(C)c(OC2CC3CCC(C2)N3)c1C#N
InChIInChI=1S/C13H18N4O/c1-8-12(7-14)13(17(2)16-8)18-11-5-9-3-4-10(6-11)15-9/h9-11,15H,3-6H2,1-2H3
InChIKeyNKNYDMWKLKVIDE-UHFFFAOYSA-N
XLogP1.26
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile?
The IUPAC name of 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile (CID 114199713) is 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile is Cc1nn(C)c(OC2CC3CCC(C2)N3)c1C#N.
What is the InChIKey of 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile?
The InChIKey is NKNYDMWKLKVIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-8-12(7-14)13(17(2)16-8)18-11-5-9-3-4-10(6-11)15-9/h9-11,15H,3-6H2,1-2H3.
What are the key properties of 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile?
5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-azabicyclo[3.2.1]octan-3-yloxy)-1,3-dimethylpyrazole-4-carbonitrile is sourced from PubChem (CID 114199713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).