4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile

C21H19N3O — CID 19859231

IUPAC4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile
SMILESCCCc1ccc(COc2cnc(-c3ccc(C#N)cc3)cn2)cc1
InChIInChI=1S/C21H19N3O/c1-2-3-16-4-6-18(7-5-16)15-25-21-14-23-20(13-24-21)19-10-8-17(12-22)9-11-19/h4-11,13-14H,2-3,15H2,1H3
InChIKeyYMVFPJSFFUFEGT-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.55
Rot. Bonds6

About 4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile

4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile (PubChem CID 19859231) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile
PubChem CID19859231
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile
SMILESCCCc1ccc(COc2cnc(-c3ccc(C#N)cc3)cn2)cc1
InChIInChI=1S/C21H19N3O/c1-2-3-16-4-6-18(7-5-16)15-25-21-14-23-20(13-24-21)19-10-8-17(12-22)9-11-19/h4-11,13-14H,2-3,15H2,1H3
InChIKeyYMVFPJSFFUFEGT-UHFFFAOYSA-N
XLogP4.55
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile?
The IUPAC name of 4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile (CID 19859231) is 4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile?
The canonical SMILES for 4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile is CCCc1ccc(COc2cnc(-c3ccc(C#N)cc3)cn2)cc1.
What is the InChIKey of 4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile?
The InChIKey is YMVFPJSFFUFEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c1-2-3-16-4-6-18(7-5-16)15-25-21-14-23-20(13-24-21)19-10-8-17(12-22)9-11-19/h4-11,13-14H,2-3,15H2,1H3.
What are the key properties of 4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile?
4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile has a molecular weight of 329.40 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-propylphenyl)methoxy]pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 19859231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).