2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid

C16H18N2O4 — CID 22284129

IUPAC2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid
SMILESCC(C)C1C(=O)N(CC(=O)O)C(c2ccccc2)=CN1C=O
InChIInChI=1S/C16H18N2O4/c1-11(2)15-16(22)18(9-14(20)21)13(8-17(15)10-19)12-6-4-3-5-7-12/h3-8,10-11,15H,9H2,1-2H3,(H,20,21)
InChIKeyGIUATBUHAJZKOW-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.39
Rot. Bonds5

About 2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid

2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid (PubChem CID 22284129) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid
PubChem CID22284129
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid
SMILESCC(C)C1C(=O)N(CC(=O)O)C(c2ccccc2)=CN1C=O
InChIInChI=1S/C16H18N2O4/c1-11(2)15-16(22)18(9-14(20)21)13(8-17(15)10-19)12-6-4-3-5-7-12/h3-8,10-11,15H,9H2,1-2H3,(H,20,21)
InChIKeyGIUATBUHAJZKOW-UHFFFAOYSA-N
XLogP1.39
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide
CID 87979021
2-[1-(benzenesulfonyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate
CID 22284328
2-[1-acetyl-5-(3-hydroxyphenyl)-3-oxo-2-propan-2-yl-2H-pyrazin-4-yl]acetic acid
CID 22284329
2-[(2S)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]acetamide
CID 87979058
ethyl 2-[3-oxo-1-(2-phenoxyacetyl)-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetate
CID 90771332
methyl (2S)-2-[[2-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetyl]amino]-3-phenylpropanoate
CID 86759893
2-(1-benzoyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-(4,4,5,5,6,6,6-heptafluoro-3-oxo-1-phenylhexan-2-yl)acetamide
CID 22736137
2-[1-acetyl-2-(2-dimethylsilyloxy-3,3-dimethylbutan-2-yl)-3-oxo-5-phenyl-2H-pyrazin-4-yl]acetic acid
CID 173208355
N-(1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)-N-[(2S)-1-oxo-3-phenylpropan-2-yl]acetamide
CID 87978684
2-[(2R)-1-acetyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]-N-[(2S)-4-dimethylsilyloxy-3-hydroxy-5,5-dimethyl-1-phenylhexan-2-yl]acetamide
CID 173208427
2-(1-acetyl-2-butan-2-yl-3-oxo-5-phenyl-2H-pyrazin-4-yl)-N-(4,4,4-trifluoro-3-hydroxy-1-phenylbutan-2-yl)acetamide
CID 22284374
N-[1-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-1-hydroxy-3-phenylpropan-2-yl]-2-[(2R)-1-(2-methylpropanoyl)-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl]acetamide
CID 142653564

Frequently Asked Questions

What is the IUPAC name of 2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid?
The IUPAC name of 2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid (CID 22284129) is 2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid.
What is the SMILES notation for 2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid?
The canonical SMILES for 2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid is CC(C)C1C(=O)N(CC(=O)O)C(c2ccccc2)=CN1C=O.
What is the InChIKey of 2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid?
The InChIKey is GIUATBUHAJZKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11(2)15-16(22)18(9-14(20)21)13(8-17(15)10-19)12-6-4-3-5-7-12/h3-8,10-11,15H,9H2,1-2H3,(H,20,21).
What are the key properties of 2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid?
2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid has a molecular weight of 302.33 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-formyl-3-oxo-5-phenyl-2-propan-2-yl-2H-pyrazin-4-yl)acetic acid is sourced from PubChem (CID 22284129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).