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

C10H14F3N3O — CID 115486621

IUPAC1-methyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one
SMILESCn1ccnc(NCCCCC(F)(F)F)c1=O
InChIInChI=1S/C10H14F3N3O/c1-16-7-6-15-8(9(16)17)14-5-3-2-4-10(11,12)13/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyWRLQBQPIMFUFJP-UHFFFAOYSA-N
MW249.24 g/mol
LogP1.92
Rot. Bonds5

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

1-methyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one (PubChem CID 115486621) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-methyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-methyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one
PubChem CID115486621
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name1-methyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one
SMILESCn1ccnc(NCCCCC(F)(F)F)c1=O
InChIInChI=1S/C10H14F3N3O/c1-16-7-6-15-8(9(16)17)14-5-3-2-4-10(11,12)13/h6-7H,2-5H2,1H3,(H,14,15)
InChIKeyWRLQBQPIMFUFJP-UHFFFAOYSA-N
XLogP1.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 51.92
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-methyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
The IUPAC name of 1-methyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one (CID 115486621) is 1-methyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one.
What is the SMILES notation for 1-methyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
The canonical SMILES for 1-methyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one is Cn1ccnc(NCCCCC(F)(F)F)c1=O.
What is the InChIKey of 1-methyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
The InChIKey is WRLQBQPIMFUFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O/c1-16-7-6-15-8(9(16)17)14-5-3-2-4-10(11,12)13/h6-7H,2-5H2,1H3,(H,14,15).
What are the key properties of 1-methyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
1-methyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one has a molecular weight of 249.24 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one is sourced from PubChem (CID 115486621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).