5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate

C19H16F4N6O9 — CID 158951818

IUPAC5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)cn1.COC(=O)c1cnc(OC(F)F)cn1.O=C(O)c1cnc(OC(F)F)cn1
InChIInChI=1S/C7H6F2N2O3.C6H4F2N2O3.C6H6N2O3/c1-13-6(12)4-2-11-5(3-10-4)14-7(8)9;7-6(8)13-4-2-9-3(1-10-4)5(11)12;1-11-6(10)4-2-8-5(9)3-7-4/h2-3,7H,1H3;1-2,6H,(H,11,12);2-3H,1H3,(H,8,9)
InChIKeyJLNHBWZFRCDMDE-UHFFFAOYSA-N
MW548.36 g/mol
LogP1.20
Rot. Bonds7

About 5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate

5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate (PubChem CID 158951818) has the molecular formula C19H16F4N6O9 and a molecular weight of 548.36 g/mol. Its IUPAC name is 5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate.

Molecular Properties

Compound Name5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate
PubChem CID158951818
Molecular FormulaC19H16F4N6O9
Molecular Weight548.36 g/mol
Exact Mass548.09
IUPAC Name5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate
SMILESCOC(=O)c1c[nH]c(=O)cn1.COC(=O)c1cnc(OC(F)F)cn1.O=C(O)c1cnc(OC(F)F)cn1
InChIInChI=1S/C7H6F2N2O3.C6H4F2N2O3.C6H6N2O3/c1-13-6(12)4-2-11-5(3-10-4)14-7(8)9;7-6(8)13-4-2-9-3(1-10-4)5(11)12;1-11-6(10)4-2-8-5(9)3-7-4/h2-3,7H,1H3;1-2,6H,(H,11,12);2-3H,1H3,(H,8,9)
InChIKeyJLNHBWZFRCDMDE-UHFFFAOYSA-N
XLogP1.20
TPSA205.67 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.36
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate?
The IUPAC name of 5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate (CID 158951818) is 5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate.
What is the SMILES notation for 5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate?
The canonical SMILES for 5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate is COC(=O)c1c[nH]c(=O)cn1.COC(=O)c1cnc(OC(F)F)cn1.O=C(O)c1cnc(OC(F)F)cn1.
What is the InChIKey of 5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate?
The InChIKey is JLNHBWZFRCDMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2N2O3.C6H4F2N2O3.C6H6N2O3/c1-13-6(12)4-2-11-5(3-10-4)14-7(8)9;7-6(8)13-4-2-9-3(1-10-4)5(11)12;1-11-6(10)4-2-8-5(9)3-7-4/h2-3,7H,1H3;1-2,6H,(H,11,12);2-3H,1H3,(H,8,9).
What are the key properties of 5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate?
5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate has a molecular weight of 548.36 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)pyrazine-2-carboxylic acid;methyl 5-(difluoromethoxy)pyrazine-2-carboxylate;methyl 6-oxo-1H-pyrazine-3-carboxylate is sourced from PubChem (CID 158951818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).