1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one

C13H14FN3O — CID 53015094

IUPAC1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one
SMILESCCn1ccnc(NCc2ccc(F)cc2)c1=O
InChIInChI=1S/C13H14FN3O/c1-2-17-8-7-15-12(13(17)18)16-9-10-3-5-11(14)6-4-10/h3-8H,2,9H2,1H3,(H,15,16)
InChIKeyIMWUBORGYXNUJT-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.01
Rot. Bonds4

About 1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one

1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one (PubChem CID 53015094) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one.

Molecular Properties

Compound Name1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one
PubChem CID53015094
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one
SMILESCCn1ccnc(NCc2ccc(F)cc2)c1=O
InChIInChI=1S/C13H14FN3O/c1-2-17-8-7-15-12(13(17)18)16-9-10-3-5-11(14)6-4-10/h3-8H,2,9H2,1H3,(H,15,16)
InChIKeyIMWUBORGYXNUJT-UHFFFAOYSA-N
XLogP2.01
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one?
The IUPAC name of 1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one (CID 53015094) is 1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one.
What is the SMILES notation for 1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one?
The canonical SMILES for 1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one is CCn1ccnc(NCc2ccc(F)cc2)c1=O.
What is the InChIKey of 1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one?
The InChIKey is IMWUBORGYXNUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-2-17-8-7-15-12(13(17)18)16-9-10-3-5-11(14)6-4-10/h3-8H,2,9H2,1H3,(H,15,16).
What are the key properties of 1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one?
1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one has a molecular weight of 247.27 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(4-fluorophenyl)methylamino]pyrazin-2-one is sourced from PubChem (CID 53015094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).