3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile

C21H19N3 — CID 169286892

IUPAC3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile
SMILESCc1cc(C)cc(-c2ncc(-c3cc(C#N)ccc3C)nc2C)c1
InChIInChI=1S/C21H19N3/c1-13-7-14(2)9-18(8-13)21-16(4)24-20(12-23-21)19-10-17(11-22)6-5-15(19)3/h5-10,12H,1-4H3
InChIKeyYRPIEKSCRNXKHF-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.92
Rot. Bonds2

About 3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile

3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile (PubChem CID 169286892) has the molecular formula C21H19N3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile
PubChem CID169286892
Molecular FormulaC21H19N3
Molecular Weight313.40 g/mol
Exact Mass313.16
IUPAC Name3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile
SMILESCc1cc(C)cc(-c2ncc(-c3cc(C#N)ccc3C)nc2C)c1
InChIInChI=1S/C21H19N3/c1-13-7-14(2)9-18(8-13)21-16(4)24-20(12-23-21)19-10-17(11-22)6-5-15(19)3/h5-10,12H,1-4H3
InChIKeyYRPIEKSCRNXKHF-UHFFFAOYSA-N
XLogP4.92
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile?
The IUPAC name of 3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile (CID 169286892) is 3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile.
What is the SMILES notation for 3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile?
The canonical SMILES for 3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile is Cc1cc(C)cc(-c2ncc(-c3cc(C#N)ccc3C)nc2C)c1.
What is the InChIKey of 3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile?
The InChIKey is YRPIEKSCRNXKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3/c1-13-7-14(2)9-18(8-13)21-16(4)24-20(12-23-21)19-10-17(11-22)6-5-15(19)3/h5-10,12H,1-4H3.
What are the key properties of 3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile?
3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile has a molecular weight of 313.40 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile is sourced from PubChem (CID 169286892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).