3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile

C17H19N3O — CID 170855202

IUPAC3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1cnn(CC2CCOCC2)c1
InChIInChI=1S/C17H19N3O/c1-13-8-15(9-18)2-3-17(13)16-10-19-20(12-16)11-14-4-6-21-7-5-14/h2-3,8,10,12,14H,4-7,11H2,1H3
InChIKeyFYSYTQLTPAIMJQ-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.16
Rot. Bonds3

About 3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile

3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile (PubChem CID 170855202) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
PubChem CID170855202
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile
SMILESCc1cc(C#N)ccc1-c1cnn(CC2CCOCC2)c1
InChIInChI=1S/C17H19N3O/c1-13-8-15(9-18)2-3-17(13)16-10-19-20(12-16)11-14-4-6-21-7-5-14/h2-3,8,10,12,14H,4-7,11H2,1H3
InChIKeyFYSYTQLTPAIMJQ-UHFFFAOYSA-N
XLogP3.16
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile (CID 170855202) is 3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile is Cc1cc(C#N)ccc1-c1cnn(CC2CCOCC2)c1.
What is the InChIKey of 3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
The InChIKey is FYSYTQLTPAIMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-13-8-15(9-18)2-3-17(13)16-10-19-20(12-16)11-14-4-6-21-7-5-14/h2-3,8,10,12,14H,4-7,11H2,1H3.
What are the key properties of 3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile?
3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 170855202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).