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

C14H11F3N2O3 — CID 58432791

IUPACmethyl 5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H11F3N2O3/c1-8-7-18-11(13(21)22-2)12(20)19(8)10-5-3-4-9(6-10)14(15,16)17/h3-7H,1-2H3
InChIKeyGKLVAKXDKJQEAT-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.35
Rot. Bonds2

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

methyl 5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate (PubChem CID 58432791) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is methyl 5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
PubChem CID58432791
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Namemethyl 5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1ncc(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C14H11F3N2O3/c1-8-7-18-11(13(21)22-2)12(20)19(8)10-5-3-4-9(6-10)14(15,16)17/h3-7H,1-2H3
InChIKeyGKLVAKXDKJQEAT-UHFFFAOYSA-N
XLogP2.35
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate (CID 58432791) is methyl 5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate is COC(=O)c1ncc(C)n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of methyl 5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
The InChIKey is GKLVAKXDKJQEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c1-8-7-18-11(13(21)22-2)12(20)19(8)10-5-3-4-9(6-10)14(15,16)17/h3-7H,1-2H3.
What are the key properties of methyl 5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate?
methyl 5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate has a molecular weight of 312.25 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 58432791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).