3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one

C13H9Cl2F3N2O2 — CID 19365531

IUPAC3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one
SMILESCOc1cc(-c2ncc(C(F)(F)F)n(C)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C13H9Cl2F3N2O2/c1-20-10(13(16,17)18)5-19-11(12(20)21)6-3-9(22-2)8(15)4-7(6)14/h3-5H,1-2H3
InChIKeyINMSDEQEBKKVCA-UHFFFAOYSA-N
MW353.13 g/mol
LogP3.78
Rot. Bonds2

About 3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one

3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one (PubChem CID 19365531) has the molecular formula C13H9Cl2F3N2O2 and a molecular weight of 353.13 g/mol. Its IUPAC name is 3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one.

Molecular Properties

Compound Name3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one
PubChem CID19365531
Molecular FormulaC13H9Cl2F3N2O2
Molecular Weight353.13 g/mol
Exact Mass352.00
IUPAC Name3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one
SMILESCOc1cc(-c2ncc(C(F)(F)F)n(C)c2=O)c(Cl)cc1Cl
InChIInChI=1S/C13H9Cl2F3N2O2/c1-20-10(13(16,17)18)5-19-11(12(20)21)6-3-9(22-2)8(15)4-7(6)14/h3-5H,1-2H3
InChIKeyINMSDEQEBKKVCA-UHFFFAOYSA-N
XLogP3.78
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one?
The IUPAC name of 3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one (CID 19365531) is 3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one.
What is the SMILES notation for 3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one?
The canonical SMILES for 3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one is COc1cc(-c2ncc(C(F)(F)F)n(C)c2=O)c(Cl)cc1Cl.
What is the InChIKey of 3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one?
The InChIKey is INMSDEQEBKKVCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2F3N2O2/c1-20-10(13(16,17)18)5-19-11(12(20)21)6-3-9(22-2)8(15)4-7(6)14/h3-5H,1-2H3.
What are the key properties of 3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one?
3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one has a molecular weight of 353.13 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichloro-5-methoxyphenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one is sourced from PubChem (CID 19365531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).