6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid

C11H8BrN3O3 — CID 168502499

IUPAC6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid
SMILESC#CC1CC(=O)N(c2ncc(Br)nc2C(=O)O)C1
InChIInChI=1S/C11H8BrN3O3/c1-2-6-3-8(16)15(5-6)10-9(11(17)18)14-7(12)4-13-10/h1,4,6H,3,5H2,(H,17,18)
InChIKeyUIFFZBGAIOJYJU-UHFFFAOYSA-N
MW310.11 g/mol
LogP0.92
Rot. Bonds2

About 6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid

6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid (PubChem CID 168502499) has the molecular formula C11H8BrN3O3 and a molecular weight of 310.11 g/mol. Its IUPAC name is 6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid
PubChem CID168502499
Molecular FormulaC11H8BrN3O3
Molecular Weight310.11 g/mol
Exact Mass308.97
IUPAC Name6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid
SMILESC#CC1CC(=O)N(c2ncc(Br)nc2C(=O)O)C1
InChIInChI=1S/C11H8BrN3O3/c1-2-6-3-8(16)15(5-6)10-9(11(17)18)14-7(12)4-13-10/h1,4,6H,3,5H2,(H,17,18)
InChIKeyUIFFZBGAIOJYJU-UHFFFAOYSA-N
XLogP0.92
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-2-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 168501919
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516
1-(6-bromo-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502280
1-(3-amino-5-bromopyrazin-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168698071
1-(5-bromo-3-methoxy-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168500913
1-(5-bromo-6-chloropyrimidin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168503065
4-ethynyl-1-(5-iodopyrimidin-2-yl)pyrrolidin-2-one
CID 168502519
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389
1-(3-chloropyrazin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168503059
1-(3-amino-5-bromo-6-methyl-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168501213
2-bromo-6-(4-ethynyl-2-oxopyrrolidin-1-yl)benzoic acid
CID 168502797
1-(6-bromo-2-chloroquinazolin-4-yl)-4-ethynylpyrrolidin-2-one
CID 168502607

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid?
The IUPAC name of 6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid (CID 168502499) is 6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid?
The canonical SMILES for 6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid is C#CC1CC(=O)N(c2ncc(Br)nc2C(=O)O)C1.
What is the InChIKey of 6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid?
The InChIKey is UIFFZBGAIOJYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN3O3/c1-2-6-3-8(16)15(5-6)10-9(11(17)18)14-7(12)4-13-10/h1,4,6H,3,5H2,(H,17,18).
What are the key properties of 6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid?
6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid has a molecular weight of 310.11 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylic acid is sourced from PubChem (CID 168502499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).