1-(oxan-4-yl)pyrazole-4-carbonitrile

C9H11N3O — CID 84655940

IUPAC1-(oxan-4-yl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CCOCC2)c1
InChIInChI=1S/C9H11N3O/c10-5-8-6-11-12(7-8)9-1-3-13-4-2-9/h6-7,9H,1-4H2
InChIKeyQFGXVHLCQGGMML-UHFFFAOYSA-N
MW177.21 g/mol
LogP1.11
Rot. Bonds1

About 1-(oxan-4-yl)pyrazole-4-carbonitrile

1-(oxan-4-yl)pyrazole-4-carbonitrile (PubChem CID 84655940) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is 1-(oxan-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(oxan-4-yl)pyrazole-4-carbonitrile
PubChem CID84655940
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name1-(oxan-4-yl)pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C2CCOCC2)c1
InChIInChI=1S/C9H11N3O/c10-5-8-6-11-12(7-8)9-1-3-13-4-2-9/h6-7,9H,1-4H2
InChIKeyQFGXVHLCQGGMML-UHFFFAOYSA-N
XLogP1.11
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(oxan-4-yl)pyrazole-4-carbonitrile (CID 84655940) is 1-(oxan-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(oxan-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(oxan-4-yl)pyrazole-4-carbonitrile is N#Cc1cnn(C2CCOCC2)c1.
What is the InChIKey of 1-(oxan-4-yl)pyrazole-4-carbonitrile?
The InChIKey is QFGXVHLCQGGMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O/c10-5-8-6-11-12(7-8)9-1-3-13-4-2-9/h6-7,9H,1-4H2.
What are the key properties of 1-(oxan-4-yl)pyrazole-4-carbonitrile?
1-(oxan-4-yl)pyrazole-4-carbonitrile has a molecular weight of 177.21 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 84655940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).