methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate

C12H11N3O3 — CID 168500771

IUPACmethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate
SMILESC#CC1CC(=O)N(c2cnc(C(=O)OC)cn2)C1
InChIInChI=1S/C12H11N3O3/c1-3-8-4-11(16)15(7-8)10-6-13-9(5-14-10)12(17)18-2/h1,5-6,8H,4,7H2,2H3
InChIKeyYTAFKQWWYRPVBF-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.25
Rot. Bonds2

About methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate

methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate (PubChem CID 168500771) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate
PubChem CID168500771
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Namemethyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate
SMILESC#CC1CC(=O)N(c2cnc(C(=O)OC)cn2)C1
InChIInChI=1S/C12H11N3O3/c1-3-8-4-11(16)15(7-8)10-6-13-9(5-14-10)12(17)18-2/h1,5-6,8H,4,7H2,2H3
InChIKeyYTAFKQWWYRPVBF-UHFFFAOYSA-N
XLogP0.25
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-ethynyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168500772
methyl 5-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]pyrazine-2-carboxylate
CID 168681086
4-ethynyl-1-(5-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168501135
methyl 5-(3,4-dimethoxypyrrolidin-1-yl)pyrazine-2-carboxylate
CID 114059884
1-(5-amino-2-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502286
4-ethynyl-1-(5-methoxypyrimidin-2-yl)pyrrolidin-2-one
CID 168500948
methyl 3-(4-ethynyl-2-oxopyrrolidin-1-yl)-4-methoxybenzoate
CID 168500708
methyl 2-(4-ethynyl-2-oxopyrrolidin-1-yl)-5-methylthiophene-3-carboxylate
CID 168501277
4-ethynyl-1-(5-methylpyrimidin-2-yl)pyrrolidin-2-one
CID 168501389
tert-butyl 4-[6-(4-ethynyl-2-oxopyrrolidin-1-yl)-3-pyridinyl]piperazine-1-carboxylate
CID 168500241
methyl 5-(3-acetamidopyrrolidin-1-yl)pyrazine-2-carboxylate
CID 114059854
methyl 5-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrazine-2-carboxylate
CID 166507892

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate (CID 168500771) is methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate is C#CC1CC(=O)N(c2cnc(C(=O)OC)cn2)C1.
What is the InChIKey of methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate?
The InChIKey is YTAFKQWWYRPVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-3-8-4-11(16)15(7-8)10-6-13-9(5-14-10)12(17)18-2/h1,5-6,8H,4,7H2,2H3.
What are the key properties of methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate?
methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate has a molecular weight of 245.24 g/mol, XLogP of 0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-ethynyl-2-oxopyrrolidin-1-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 168500771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).