methyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate

C14H10BrF3N2O3 — CID 58432788

IUPACmethyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H10BrF3N2O3/c1-7-11(15)19-10(13(22)23-2)12(21)20(7)9-5-3-4-8(6-9)14(16,17)18/h3-6H,1-2H3
InChIKeyAOLYLPFBWJKYQM-UHFFFAOYSA-N
MW391.14 g/mol
LogP3.11
Rot. Bonds2

About methyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate

methyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate (PubChem CID 58432788) has the molecular formula C14H10BrF3N2O3 and a molecular weight of 391.14 g/mol. Its IUPAC name is methyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
PubChem CID58432788
Molecular FormulaC14H10BrF3N2O3
Molecular Weight391.14 g/mol
Exact Mass389.98
IUPAC Namemethyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H10BrF3N2O3/c1-7-11(15)19-10(13(22)23-2)12(21)20(7)9-5-3-4-8(6-9)14(16,17)18/h3-6H,1-2H3
InChIKeyAOLYLPFBWJKYQM-UHFFFAOYSA-N
XLogP3.11
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.14
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate (CID 58432788) is methyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate is COC(=O)c1nc(Br)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of methyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
The InChIKey is AOLYLPFBWJKYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF3N2O3/c1-7-11(15)19-10(13(22)23-2)12(21)20(7)9-5-3-4-8(6-9)14(16,17)18/h3-6H,1-2H3.
What are the key properties of methyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
methyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate has a molecular weight of 391.14 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 58432788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).