1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one

C12H18F3N3O — CID 115520672

IUPAC1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one
SMILESCC(C)n1ccnc(NCCCCC(F)(F)F)c1=O
InChIInChI=1S/C12H18F3N3O/c1-9(2)18-8-7-17-10(11(18)19)16-6-4-3-5-12(13,14)15/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyPDCRDMHPZLGRHS-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.97
Rot. Bonds6

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

1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one (PubChem CID 115520672) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one.

Molecular Properties

Compound Name1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one
PubChem CID115520672
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one
SMILESCC(C)n1ccnc(NCCCCC(F)(F)F)c1=O
InChIInChI=1S/C12H18F3N3O/c1-9(2)18-8-7-17-10(11(18)19)16-6-4-3-5-12(13,14)15/h7-9H,3-6H2,1-2H3,(H,16,17)
InChIKeyPDCRDMHPZLGRHS-UHFFFAOYSA-N
XLogP2.97
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.97
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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Related Compounds

3-(Cyclopentylamino)-1-propyl-1,2-dihydropyrazin-2-one
CID 53015089
3-(Cyclopropylamino)-1-ethyl-1,2-dihydropyrazin-2-one
CID 53015098
3-(4-Aminopiperidin-1-yl)-1-ethyl-1,2-dihydropyrazin-2-one
CID 62939070
3-(3-Aminopiperidin-1-yl)-1-methyl-1,2-dihydropyrazin-2-one
CID 62939235
3-[(Propan-2-yl)amino]-1-propyl-1,2-dihydropyrazin-2-one
CID 53015090
1-(Propan-2-yl)-3-(propylamino)-1,2-dihydropyrazin-2-one
CID 53015093
1-Ethyl-3-[(propan-2-yl)amino]-1,2-dihydropyrazin-2-one
CID 53015095
3-(cyclohexylamino)-1-ethyl-2(1H)-pyrazinone
CID 53015097
3-(Cyclopentylamino)-1-ethyl-1,2-dihydropyrazin-2-one
CID 53015099
3-(Cyclopentylamino)-1-(2-methylpropyl)pyrazin-2-one
CID 53015104
3-(Cycloheptylamino)-1-ethyl-1,2-dihydropyrazin-2-one
CID 53015096
4,4,4-trifluoro-N-(4-methyl-3-oxopyrazin-2-yl)butanamide
CID 71857665

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
The IUPAC name of 1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one (CID 115520672) is 1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one.
What is the SMILES notation for 1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
The canonical SMILES for 1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one is CC(C)n1ccnc(NCCCCC(F)(F)F)c1=O.
What is the InChIKey of 1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
The InChIKey is PDCRDMHPZLGRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-9(2)18-8-7-17-10(11(18)19)16-6-4-3-5-12(13,14)15/h7-9H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one?
1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one has a molecular weight of 277.29 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-(5,5,5-trifluoropentylamino)pyrazin-2-one is sourced from PubChem (CID 115520672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).