5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid

C13H18N4O3 — CID 134698275

IUPAC5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid
SMILESCCN1CC(CN(C)c2cnc(C(=O)O)cn2)CC1=O
InChIInChI=1S/C13H18N4O3/c1-3-17-8-9(4-12(17)18)7-16(2)11-6-14-10(5-15-11)13(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyDFFQQABFRYYKEM-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.48
Rot. Bonds5

About 5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid

5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid (PubChem CID 134698275) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid
PubChem CID134698275
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid
SMILESCCN1CC(CN(C)c2cnc(C(=O)O)cn2)CC1=O
InChIInChI=1S/C13H18N4O3/c1-3-17-8-9(4-12(17)18)7-16(2)11-6-14-10(5-15-11)13(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyDFFQQABFRYYKEM-UHFFFAOYSA-N
XLogP0.48
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid (CID 134698275) is 5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid is CCN1CC(CN(C)c2cnc(C(=O)O)cn2)CC1=O.
What is the InChIKey of 5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid?
The InChIKey is DFFQQABFRYYKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-3-17-8-9(4-12(17)18)7-16(2)11-6-14-10(5-15-11)13(19)20/h5-6,9H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid?
5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethyl-5-oxopyrrolidin-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 134698275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).