methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate

C13H10F2N2O3 — CID 58443085

IUPACmethyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate
SMILESCOC(=O)c1nccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C13H10F2N2O3/c1-20-13(19)11-12(18)17(5-4-16-11)7-8-2-3-9(14)10(15)6-8/h2-6H,7H2,1H3
InChIKeyDQBFVPDAKRIWFQ-UHFFFAOYSA-N
MW280.23 g/mol
LogP1.36
Rot. Bonds3

About methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate

methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate (PubChem CID 58443085) has the molecular formula C13H10F2N2O3 and a molecular weight of 280.23 g/mol. Its IUPAC name is methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate
PubChem CID58443085
Molecular FormulaC13H10F2N2O3
Molecular Weight280.23 g/mol
Exact Mass280.07
IUPAC Namemethyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate
SMILESCOC(=O)c1nccn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C13H10F2N2O3/c1-20-13(19)11-12(18)17(5-4-16-11)7-8-2-3-9(14)10(15)6-8/h2-6H,7H2,1H3
InChIKeyDQBFVPDAKRIWFQ-UHFFFAOYSA-N
XLogP1.36
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.23
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3,4-difluorophenyl)methyl]-3-oxopyridazine-4-carboxylate
CID 70929032
methyl 4-[(2-cyanoimidazol-1-yl)methyl]-2-fluorobenzoate
CID 113347419
methyl 3-[[2-(3,4-difluorophenyl)imidazol-1-yl]methyl]benzoate
CID 82561233
methyl 4-amino-1-[(3,4-difluorophenyl)methyl]pyrazole-3-carboxylate
CID 107344636
1-[(3,4-difluorophenyl)methyl]-N-propan-2-ylimidazol-2-amine
CID 106565199
methyl 4-[(3-bromo-2-oxo-1-pyridinyl)methyl]-2-fluorobenzoate
CID 106698955
1-[(3,4-difluorophenyl)methyl]-3-[8-(4-methoxypyrimidin-2-yl)octanoyl]pyridin-2-one
CID 159743186
N-[3-(2-anilinoquinazolin-6-yl)prop-2-enyl]-4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxamide
CID 67184897
methyl 4-(4-fluorophenyl)-3-oxopyrazine-2-carboxylate
CID 170694441
4-[(3,4-difluorophenyl)methyl]-3-oxo-N-[(1R)-2-[(2-oxo-1,3-dihydroindol-5-yl)oxy]-1-phenylethyl]pyrazine-2-carboxamide
CID 58443048
methyl 5-fluoro-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidine-4-carboxylate
CID 154942266
ethyl 6-[(3,4-difluorophenyl)methyl]-2-methyl-5-oxo-1,6-naphthyridine-3-carboxylate
CID 169248811

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate?
The IUPAC name of methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate (CID 58443085) is methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate.
What is the SMILES notation for methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate?
The canonical SMILES for methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate is COC(=O)c1nccn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate?
The InChIKey is DQBFVPDAKRIWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3/c1-20-13(19)11-12(18)17(5-4-16-11)7-8-2-3-9(14)10(15)6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate?
methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate has a molecular weight of 280.23 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,4-difluorophenyl)methyl]-3-oxopyrazine-2-carboxylate is sourced from PubChem (CID 58443085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).