5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid

C7H6F2N2O4 — CID 123952424

IUPAC5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(F)(F)C(O)O)cn1
InChIInChI=1S/C7H6F2N2O4/c8-7(9,6(14)15)4-2-10-3(1-11-4)5(12)13/h1-2,6,14-15H,(H,12,13)
InChIKeyORYILZBTBQMJOR-UHFFFAOYSA-N
MW220.13 g/mol
LogP-0.42
Rot. Bonds3

About 5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid

5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid (PubChem CID 123952424) has the molecular formula C7H6F2N2O4 and a molecular weight of 220.13 g/mol. Its IUPAC name is 5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid
PubChem CID123952424
Molecular FormulaC7H6F2N2O4
Molecular Weight220.13 g/mol
Exact Mass220.03
IUPAC Name5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(C(F)(F)C(O)O)cn1
InChIInChI=1S/C7H6F2N2O4/c8-7(9,6(14)15)4-2-10-3(1-11-4)5(12)13/h1-2,6,14-15H,(H,12,13)
InChIKeyORYILZBTBQMJOR-UHFFFAOYSA-N
XLogP-0.42
TPSA103.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.13
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid (CID 123952424) is 5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid is O=C(O)c1cnc(C(F)(F)C(O)O)cn1.
What is the InChIKey of 5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid?
The InChIKey is ORYILZBTBQMJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F2N2O4/c8-7(9,6(14)15)4-2-10-3(1-11-4)5(12)13/h1-2,6,14-15H,(H,12,13).
What are the key properties of 5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid?
5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid has a molecular weight of 220.13 g/mol, XLogP of -0.42, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoro-2,2-dihydroxyethyl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 123952424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).