5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one

C15H14N4O4 — CID 121241797

IUPAC5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one
SMILESCOc1nc(/C=C/C(=O)/C=C/c2c[nH]c(=O)c(C)n2)c[nH]c1=O
InChIInChI=1S/C15H14N4O4/c1-9-13(21)16-7-10(18-9)3-5-12(20)6-4-11-8-17-14(22)15(19-11)23-2/h3-8H,1-2H3,(H,16,21)(H,17,22)/b5-3+,6-4+
InChIKeyGPINVOQEOHFYCD-GGWOSOGESA-N
MW314.30 g/mol
LogP0.47
Rot. Bonds5

About 5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one

5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one (PubChem CID 121241797) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one.

Molecular Properties

Compound Name5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one
PubChem CID121241797
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one
SMILESCOc1nc(/C=C/C(=O)/C=C/c2c[nH]c(=O)c(C)n2)c[nH]c1=O
InChIInChI=1S/C15H14N4O4/c1-9-13(21)16-7-10(18-9)3-5-12(20)6-4-11-8-17-14(22)15(19-11)23-2/h3-8H,1-2H3,(H,16,21)(H,17,22)/b5-3+,6-4+
InChIKeyGPINVOQEOHFYCD-GGWOSOGESA-N
XLogP0.47
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one?
The IUPAC name of 5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one (CID 121241797) is 5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one.
What is the SMILES notation for 5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one?
The canonical SMILES for 5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one is COc1nc(/C=C/C(=O)/C=C/c2c[nH]c(=O)c(C)n2)c[nH]c1=O.
What is the InChIKey of 5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one?
The InChIKey is GPINVOQEOHFYCD-GGWOSOGESA-N. The full InChI is InChI=1S/C15H14N4O4/c1-9-13(21)16-7-10(18-9)3-5-12(20)6-4-11-8-17-14(22)15(19-11)23-2/h3-8H,1-2H3,(H,16,21)(H,17,22)/b5-3+,6-4+.
What are the key properties of 5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one?
5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one has a molecular weight of 314.30 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,4E)-5-(5-methoxy-6-oxo-1H-pyrazin-3-yl)-3-oxopenta-1,4-dienyl]-3-methyl-1H-pyrazin-2-one is sourced from PubChem (CID 121241797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).