2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid

C17H16ClIN2O3 — CID 118492385

IUPAC2-[7-(3-chlorophenyl)-6-iodo-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)c(I)n21
InChIInChI=1S/C17H16ClIN2O3/c1-2-11(17(23)24)14-8-20-16(22)13-7-12(15(19)21(13)14)9-4-3-5-10(18)6-9/h3-7,11,14H,2,8H2,1H3,(H,20,22)(H,23,24)
InChIKeyJHUWZNJRXSOZQL-UHFFFAOYSA-N
MW458.68 g/mol
LogP3.81
Rot. Bonds4

About 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid

2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid (PubChem CID 118492385) has the molecular formula C17H16ClIN2O3 and a molecular weight of 458.68 g/mol. Its IUPAC name is 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid
PubChem CID118492385
Molecular FormulaC17H16ClIN2O3
Molecular Weight458.68 g/mol
Exact Mass457.99
IUPAC Name2-[7-(3-chlorophenyl)-6-iodo-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)c(I)n21
InChIInChI=1S/C17H16ClIN2O3/c1-2-11(17(23)24)14-8-20-16(22)13-7-12(15(19)21(13)14)9-4-3-5-10(18)6-9/h3-7,11,14H,2,8H2,1H3,(H,20,22)(H,23,24)
InChIKeyJHUWZNJRXSOZQL-UHFFFAOYSA-N
XLogP3.81
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.68
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid?
The IUPAC name of 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid (CID 118492385) is 2-[7-(3-chlorophenyl)-6-iodo-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)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid?
The canonical SMILES for 2-[7-(3-chlorophenyl)-6-iodo-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)c(I)n21.
What is the InChIKey of 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid?
The InChIKey is JHUWZNJRXSOZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClIN2O3/c1-2-11(17(23)24)14-8-20-16(22)13-7-12(15(19)21(13)14)9-4-3-5-10(18)6-9/h3-7,11,14H,2,8H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid?
2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid has a molecular weight of 458.68 g/mol, XLogP of 3.81, 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)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]butanoic acid is sourced from PubChem (CID 118492385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).