2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid

C17H17ClN2O3 — CID 118492423

IUPAC2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21
InChIInChI=1S/C17H17ClN2O3/c1-2-13(17(22)23)15-8-19-16(21)14-7-11(9-20(14)15)10-4-3-5-12(18)6-10/h3-7,9,13,15H,2,8H2,1H3,(H,19,21)(H,22,23)
InChIKeyKPCBOLHSNCHUAF-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.20
Rot. Bonds4

About 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid

2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid (PubChem CID 118492423) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid
PubChem CID118492423
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid
SMILESCCC(C(=O)O)C1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21
InChIInChI=1S/C17H17ClN2O3/c1-2-13(17(22)23)15-8-19-16(21)14-7-11(9-20(14)15)10-4-3-5-12(18)6-10/h3-7,9,13,15H,2,8H2,1H3,(H,19,21)(H,22,23)
InChIKeyKPCBOLHSNCHUAF-UHFFFAOYSA-N
XLogP3.20
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid?
The IUPAC name of 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid (CID 118492423) is 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid.
What is the SMILES notation for 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid?
The canonical SMILES for 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid is CCC(C(=O)O)C1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.
What is the InChIKey of 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid?
The InChIKey is KPCBOLHSNCHUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-2-13(17(22)23)15-8-19-16(21)14-7-11(9-20(14)15)10-4-3-5-12(18)6-10/h3-7,9,13,15H,2,8H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid?
2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid has a molecular weight of 332.79 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid is sourced from PubChem (CID 118492423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).