1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione

C17H12F2N2O2 — CID 95921598

IUPAC1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione
SMILESO=c1c(=O)n(-c2ccccc2)ccn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H12F2N2O2/c18-14-7-6-12(10-15(14)19)11-20-8-9-21(17(23)16(20)22)13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyQSNLGFQHJCKFCO-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.33
Rot. Bonds3

About 1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione

1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione (PubChem CID 95921598) has the molecular formula C17H12F2N2O2 and a molecular weight of 314.29 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione
PubChem CID95921598
Molecular FormulaC17H12F2N2O2
Molecular Weight314.29 g/mol
Exact Mass314.09
IUPAC Name1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione
SMILESO=c1c(=O)n(-c2ccccc2)ccn1Cc1ccc(F)c(F)c1
InChIInChI=1S/C17H12F2N2O2/c18-14-7-6-12(10-15(14)19)11-20-8-9-21(17(23)16(20)22)13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyQSNLGFQHJCKFCO-UHFFFAOYSA-N
XLogP2.33
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione (CID 95921598) is 1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione is O=c1c(=O)n(-c2ccccc2)ccn1Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione?
The InChIKey is QSNLGFQHJCKFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O2/c18-14-7-6-12(10-15(14)19)11-20-8-9-21(17(23)16(20)22)13-4-2-1-3-5-13/h1-10H,11H2.
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione?
1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione has a molecular weight of 314.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenyl)methyl]-4-phenylpyrazine-2,3-dione is sourced from PubChem (CID 95921598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).