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

C34H33Cl2IN4O6 — CID 160880234

IUPACethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate
SMILESCCOC(=O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(I)n21.CCOC(=O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21
InChIInChI=1S/C17H16ClIN2O3.C17H17ClN2O3/c1-2-24-15(22)7-12-9-20-17(23)14-8-13(16(19)21(12)14)10-4-3-5-11(18)6-10;1-2-23-16(21)8-14-9-19-17(22)15-7-12(10-20(14)15)11-4-3-5-13(18)6-11/h3-6,8,12H,2,7,9H2,1H3,(H,20,23);3-7,10,14H,2,8-9H2,1H3,(H,19,22)
InChIKeySMXXCGSWRQIEPO-UHFFFAOYSA-N
MW791.47 g/mol
LogP6.70
Rot. Bonds8

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

ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate (PubChem CID 160880234) has the molecular formula C34H33Cl2IN4O6 and a molecular weight of 791.47 g/mol. Its IUPAC name is ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate
PubChem CID160880234
Molecular FormulaC34H33Cl2IN4O6
Molecular Weight791.47 g/mol
Exact Mass790.08
IUPAC Nameethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate
SMILESCCOC(=O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(I)n21.CCOC(=O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21
InChIInChI=1S/C17H16ClIN2O3.C17H17ClN2O3/c1-2-24-15(22)7-12-9-20-17(23)14-8-13(16(19)21(12)14)10-4-3-5-11(18)6-10;1-2-23-16(21)8-14-9-19-17(22)15-7-12(10-20(14)15)11-4-3-5-13(18)6-11/h3-6,8,12H,2,7,9H2,1H3,(H,20,23);3-7,10,14H,2,8-9H2,1H3,(H,19,22)
InChIKeySMXXCGSWRQIEPO-UHFFFAOYSA-N
XLogP6.70
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.47
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate?
The IUPAC name of ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate (CID 160880234) is ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate is CCOC(=O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(I)n21.CCOC(=O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.
What is the InChIKey of ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate?
The InChIKey is SMXXCGSWRQIEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClIN2O3.C17H17ClN2O3/c1-2-24-15(22)7-12-9-20-17(23)14-8-13(16(19)21(12)14)10-4-3-5-11(18)6-10;1-2-23-16(21)8-14-9-19-17(22)15-7-12(10-20(14)15)11-4-3-5-13(18)6-11/h3-6,8,12H,2,7,9H2,1H3,(H,20,23);3-7,10,14H,2,8-9H2,1H3,(H,19,22).
What are the key properties of ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate?
ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate has a molecular weight of 791.47 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(3-chlorophenyl)-6-iodo-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate;ethyl 2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate is sourced from PubChem (CID 160880234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).