3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid

C12H9FN2O3 — CID 174592644

IUPAC3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid
SMILESCc1cn(C(=O)O)c(=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H9FN2O3/c1-7-6-15(12(17)18)11(16)10(14-7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,17,18)
InChIKeyKTEIAAJXUNIVHC-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.88
Rot. Bonds1

About 3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid

3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid (PubChem CID 174592644) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid
PubChem CID174592644
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Name3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid
SMILESCc1cn(C(=O)O)c(=O)c(-c2ccc(F)cc2)n1
InChIInChI=1S/C12H9FN2O3/c1-7-6-15(12(17)18)11(16)10(14-7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,17,18)
InChIKeyKTEIAAJXUNIVHC-UHFFFAOYSA-N
XLogP1.88
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid (CID 174592644) is 3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid is Cc1cn(C(=O)O)c(=O)c(-c2ccc(F)cc2)n1.
What is the InChIKey of 3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid?
The InChIKey is KTEIAAJXUNIVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c1-7-6-15(12(17)18)11(16)10(14-7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,17,18).
What are the key properties of 3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid?
3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid has a molecular weight of 248.21 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-5-methyl-2-oxopyrazine-1-carboxylic acid is sourced from PubChem (CID 174592644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).