4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile

C16H14N4O — CID 67172757

IUPAC4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2ccnn2C2CCCCO2)cc1C#N
InChIInChI=1S/C16H14N4O/c17-10-13-5-4-12(9-14(13)11-18)15-6-7-19-20(15)16-3-1-2-8-21-16/h4-7,9,16H,1-3,8H2
InChIKeyJZMIHJSGYMZNAN-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.99
Rot. Bonds2

About 4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile

4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile (PubChem CID 67172757) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile
PubChem CID67172757
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(-c2ccnn2C2CCCCO2)cc1C#N
InChIInChI=1S/C16H14N4O/c17-10-13-5-4-12(9-14(13)11-18)15-6-7-19-20(15)16-3-1-2-8-21-16/h4-7,9,16H,1-3,8H2
InChIKeyJZMIHJSGYMZNAN-UHFFFAOYSA-N
XLogP2.99
TPSA74.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile (CID 67172757) is 4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile is N#Cc1ccc(-c2ccnn2C2CCCCO2)cc1C#N.
What is the InChIKey of 4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile?
The InChIKey is JZMIHJSGYMZNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c17-10-13-5-4-12(9-14(13)11-18)15-6-7-19-20(15)16-3-1-2-8-21-16/h4-7,9,16H,1-3,8H2.
What are the key properties of 4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile?
4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile has a molecular weight of 278.32 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-2-yl)pyrazol-3-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 67172757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).