4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile

C23H23N3 — CID 169286897

IUPAC4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile
SMILESCc1cc(-c2ncc(-c3ccc(C#N)cc3)nc2C)cc(C(C)(C)C)c1
InChIInChI=1S/C23H23N3/c1-15-10-19(12-20(11-15)23(3,4)5)22-16(2)26-21(14-25-22)18-8-6-17(13-24)7-9-18/h6-12,14H,1-5H3
InChIKeyAPWGZCJDCSABCE-UHFFFAOYSA-N
MW341.46 g/mol
LogP5.60
Rot. Bonds2

About 4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile

4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile (PubChem CID 169286897) has the molecular formula C23H23N3 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile
PubChem CID169286897
Molecular FormulaC23H23N3
Molecular Weight341.46 g/mol
Exact Mass341.19
IUPAC Name4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile
SMILESCc1cc(-c2ncc(-c3ccc(C#N)cc3)nc2C)cc(C(C)(C)C)c1
InChIInChI=1S/C23H23N3/c1-15-10-19(12-20(11-15)23(3,4)5)22-16(2)26-21(14-25-22)18-8-6-17(13-24)7-9-18/h6-12,14H,1-5H3
InChIKeyAPWGZCJDCSABCE-UHFFFAOYSA-N
XLogP5.60
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.46
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(3,5-dimethylphenyl)-6-methylpyrazin-2-yl]-4-methylbenzonitrile
CID 169286892
4-[5-(3-tert-butyl-5-methylphenyl)-6-methoxypyrazin-2-yl]-3-methylbenzonitrile
CID 169286888
3-[5,6-bis(3-tert-butyl-5-methylphenyl)pyrazin-2-yl]-2-methylbenzonitrile
CID 156902451
2,3-bis(3,5-dimethylphenyl)-5-(4-phenylphenyl)pyrazine
CID 118103502
5-(3-tert-butyl-5-methylphenyl)-2-(4-methylphenyl)thieno[2,3-c]pyridine
CID 155626713
4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
CID 68636211
4-tert-butyl-2-methyl-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 145160538
4-[5,6-bis(3,5-dimethylphenyl)pyrazin-2-yl]-3-butylbenzonitrile
CID 140792673
4-[4-[10-[4-(4-cyanophenyl)phenyl]-15,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]benzonitrile
CID 136812073
6-[4-(5-cyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 11849612
6-(3-tert-butyl-5-methylphenyl)-2-(4-methylphenyl)thieno[2,3-b]pyridine
CID 155628726
4-[5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-6-methylpyrazin-2-yl]-3-methylbenzonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 169286883

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile?
The IUPAC name of 4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile (CID 169286897) is 4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile is Cc1cc(-c2ncc(-c3ccc(C#N)cc3)nc2C)cc(C(C)(C)C)c1.
What is the InChIKey of 4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile?
The InChIKey is APWGZCJDCSABCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3/c1-15-10-19(12-20(11-15)23(3,4)5)22-16(2)26-21(14-25-22)18-8-6-17(13-24)7-9-18/h6-12,14H,1-5H3.
What are the key properties of 4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile?
4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile has a molecular weight of 341.46 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-tert-butyl-5-methylphenyl)-6-methylpyrazin-2-yl]benzonitrile is sourced from PubChem (CID 169286897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).