3-benzyl-1-pyrazin-2-ylpentane-1,4-dione

C16H16N2O2 — CID 147169443

IUPAC3-benzyl-1-pyrazin-2-ylpentane-1,4-dione
SMILESCC(=O)C(CC(=O)c1cnccn1)Cc1ccccc1
InChIInChI=1S/C16H16N2O2/c1-12(19)14(9-13-5-3-2-4-6-13)10-16(20)15-11-17-7-8-18-15/h2-8,11,14H,9-10H2,1H3
InChIKeyBXLCHLKMRDMYST-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.50
Rot. Bonds6

About 3-benzyl-1-pyrazin-2-ylpentane-1,4-dione

3-benzyl-1-pyrazin-2-ylpentane-1,4-dione (PubChem CID 147169443) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-benzyl-1-pyrazin-2-ylpentane-1,4-dione.

Molecular Properties

Compound Name3-benzyl-1-pyrazin-2-ylpentane-1,4-dione
PubChem CID147169443
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name3-benzyl-1-pyrazin-2-ylpentane-1,4-dione
SMILESCC(=O)C(CC(=O)c1cnccn1)Cc1ccccc1
InChIInChI=1S/C16H16N2O2/c1-12(19)14(9-13-5-3-2-4-6-13)10-16(20)15-11-17-7-8-18-15/h2-8,11,14H,9-10H2,1H3
InChIKeyBXLCHLKMRDMYST-UHFFFAOYSA-N
XLogP2.50
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzylhexane-2,5-dione
CID 58379257
N-(2-hydroxy-3-phenylpropyl)pyrazine-2-carboxamide
CID 90534299
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] pyrazine-2-carboxylate
CID 7985817
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
3-benzyl-7-methyloctane-2,5-dione
CID 102193743
N-[(2S,5R)-5-hydroxy-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 165039002
N-[(2S)-1-[[(E)-3-methylbut-1-enyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163197279
[2-phenyl-1-[[2-(pyrazine-2-carbonylamino)acetyl]amino]ethyl]boronic acid
CID 142596570
[(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid
CID 147280744
N-[1-oxo-3-phenyl-1-[2-(pyridine-4-carbonyl)hydrazinyl]propan-2-yl]pyrazine-2-carboxamide
CID 146576189

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-pyrazin-2-ylpentane-1,4-dione?
The IUPAC name of 3-benzyl-1-pyrazin-2-ylpentane-1,4-dione (CID 147169443) is 3-benzyl-1-pyrazin-2-ylpentane-1,4-dione.
What is the SMILES notation for 3-benzyl-1-pyrazin-2-ylpentane-1,4-dione?
The canonical SMILES for 3-benzyl-1-pyrazin-2-ylpentane-1,4-dione is CC(=O)C(CC(=O)c1cnccn1)Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-pyrazin-2-ylpentane-1,4-dione?
The InChIKey is BXLCHLKMRDMYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-12(19)14(9-13-5-3-2-4-6-13)10-16(20)15-11-17-7-8-18-15/h2-8,11,14H,9-10H2,1H3.
What are the key properties of 3-benzyl-1-pyrazin-2-ylpentane-1,4-dione?
3-benzyl-1-pyrazin-2-ylpentane-1,4-dione has a molecular weight of 268.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-pyrazin-2-ylpentane-1,4-dione is sourced from PubChem (CID 147169443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).