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

C11H13F3N2O3 — CID 68751335

IUPAC4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoic acid
SMILESCC(C)CC(C(=O)O)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C11H13F3N2O3/c1-6(2)3-7(10(18)19)16-5-8(11(12,13)14)15-4-9(16)17/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyMWYTUPRJPHKYLD-UHFFFAOYSA-N
MW278.23 g/mol
LogP1.93
Rot. Bonds4

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

4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoic acid (PubChem CID 68751335) has the molecular formula C11H13F3N2O3 and a molecular weight of 278.23 g/mol. Its IUPAC name is 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoic acid
PubChem CID68751335
Molecular FormulaC11H13F3N2O3
Molecular Weight278.23 g/mol
Exact Mass278.09
IUPAC Name4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoic acid
SMILESCC(C)CC(C(=O)O)n1cc(C(F)(F)F)ncc1=O
InChIInChI=1S/C11H13F3N2O3/c1-6(2)3-7(10(18)19)16-5-8(11(12,13)14)15-4-9(16)17/h4-7H,3H2,1-2H3,(H,18,19)
InChIKeyMWYTUPRJPHKYLD-UHFFFAOYSA-N
XLogP1.93
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoic acid?
The IUPAC name of 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoic acid (CID 68751335) is 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoic acid is CC(C)CC(C(=O)O)n1cc(C(F)(F)F)ncc1=O.
What is the InChIKey of 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoic acid?
The InChIKey is MWYTUPRJPHKYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3/c1-6(2)3-7(10(18)19)16-5-8(11(12,13)14)15-4-9(16)17/h4-7H,3H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoic acid?
4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoic acid has a molecular weight of 278.23 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]pentanoic acid is sourced from PubChem (CID 68751335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).