1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one

C13H20F3N3O — CID 115520620

IUPAC1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one
SMILESCC(C)Cn1ccnc(NCCCCC(F)(F)F)c1=O
InChIInChI=1S/C13H20F3N3O/c1-10(2)9-19-8-7-18-11(12(19)20)17-6-4-3-5-13(14,15)16/h7-8,10H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyUSZNXKBJPFLLOU-UHFFFAOYSA-N
MW291.32 g/mol
LogP3.04
Rot. Bonds7

About 1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one

1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one (PubChem CID 115520620) has the molecular formula C13H20F3N3O and a molecular weight of 291.32 g/mol. Its IUPAC name is 1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one
PubChem CID115520620
Molecular FormulaC13H20F3N3O
Molecular Weight291.32 g/mol
Exact Mass291.16
IUPAC Name1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one
SMILESCC(C)Cn1ccnc(NCCCCC(F)(F)F)c1=O
InChIInChI=1S/C13H20F3N3O/c1-10(2)9-19-8-7-18-11(12(19)20)17-6-4-3-5-13(14,15)16/h7-8,10H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyUSZNXKBJPFLLOU-UHFFFAOYSA-N
XLogP3.04
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
The IUPAC name of 1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one (CID 115520620) is 1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one.
What is the SMILES notation for 1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
The canonical SMILES for 1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one is CC(C)Cn1ccnc(NCCCCC(F)(F)F)c1=O.
What is the InChIKey of 1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
The InChIKey is USZNXKBJPFLLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O/c1-10(2)9-19-8-7-18-11(12(19)20)17-6-4-3-5-13(14,15)16/h7-8,10H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of 1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one has a molecular weight of 291.32 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-3-(5,5,5-trifluoropentylamino)pyrazin-2-one is sourced from PubChem (CID 115520620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).