methyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate

C12H15F3N2O3 — CID 67144550

IUPACmethyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate
SMILESCOC(=O)C(CC(C)C)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C12H15F3N2O3/c1-7(2)4-8(11(19)20-3)17-6-9(12(13,14)15)16-5-10(17)18/h5-8H,4H2,1-3H3
InChIKeyNKEQLRRNFZZCNT-UHFFFAOYSA-N
MW292.26 g/mol
LogP2.02
Rot. Bonds4

About methyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate

methyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate (PubChem CID 67144550) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is methyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate
PubChem CID67144550
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Namemethyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate
SMILESCOC(=O)C(CC(C)C)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C12H15F3N2O3/c1-7(2)4-8(11(19)20-3)17-6-9(12(13,14)15)16-5-10(17)18/h5-8H,4H2,1-3H3
InChIKeyNKEQLRRNFZZCNT-UHFFFAOYSA-N
XLogP2.02
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate?
The IUPAC name of methyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate (CID 67144550) is methyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate is COC(=O)C(CC(C)C)n1cc(C(F)(F)F)ncc1=O.
What is the InChIKey of methyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate?
The InChIKey is NKEQLRRNFZZCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-7(2)4-8(11(19)20-3)17-6-9(12(13,14)15)16-5-10(17)18/h5-8H,4H2,1-3H3.
What are the key properties of methyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate?
methyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate has a molecular weight of 292.26 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoate is sourced from PubChem (CID 67144550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).