1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one

C23H32N2O — CID 67803241

IUPAC1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one
SMILESCCCCCCCc1cnc(-c2ccccc2C(=O)C(C)CCC)cn1
InChIInChI=1S/C23H32N2O/c1-4-6-7-8-9-13-19-16-25-22(17-24-19)20-14-10-11-15-21(20)23(26)18(3)12-5-2/h10-11,14-18H,4-9,12-13H2,1-3H3
InChIKeySBQAGDOIFQQYFJ-UHFFFAOYSA-N
MW352.52 g/mol
LogP6.28
Rot. Bonds11

About 1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one

1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one (PubChem CID 67803241) has the molecular formula C23H32N2O and a molecular weight of 352.52 g/mol. Its IUPAC name is 1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one.

Molecular Properties

Compound Name1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one
PubChem CID67803241
Molecular FormulaC23H32N2O
Molecular Weight352.52 g/mol
Exact Mass352.25
IUPAC Name1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one
SMILESCCCCCCCc1cnc(-c2ccccc2C(=O)C(C)CCC)cn1
InChIInChI=1S/C23H32N2O/c1-4-6-7-8-9-13-19-16-25-22(17-24-19)20-14-10-11-15-21(20)23(26)18(3)12-5-2/h10-11,14-18H,4-9,12-13H2,1-3H3
InChIKeySBQAGDOIFQQYFJ-UHFFFAOYSA-N
XLogP6.28
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one?
The IUPAC name of 1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one (CID 67803241) is 1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one.
What is the SMILES notation for 1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one?
The canonical SMILES for 1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one is CCCCCCCc1cnc(-c2ccccc2C(=O)C(C)CCC)cn1.
What is the InChIKey of 1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one?
The InChIKey is SBQAGDOIFQQYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O/c1-4-6-7-8-9-13-19-16-25-22(17-24-19)20-14-10-11-15-21(20)23(26)18(3)12-5-2/h10-11,14-18H,4-9,12-13H2,1-3H3.
What are the key properties of 1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one?
1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one has a molecular weight of 352.52 g/mol, XLogP of 6.28, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-heptylpyrazin-2-yl)phenyl]-2-methylpentan-1-one is sourced from PubChem (CID 67803241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).