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

C23H21ClN2O3 — CID 86731558

IUPACethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate
SMILESCCOC(=O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21
InChIInChI=1S/C23H21ClN2O3/c1-2-29-21(27)12-18-14-25-23(28)20-13-19(16-9-6-10-17(24)11-16)22(26(18)20)15-7-4-3-5-8-15/h3-11,13,18H,2,12,14H2,1H3,(H,25,28)
InChIKeyKRXWDUNIPKZDEO-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.71
Rot. Bonds5

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

ethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate (PubChem CID 86731558) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is ethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate
PubChem CID86731558
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Nameethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate
SMILESCCOC(=O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21
InChIInChI=1S/C23H21ClN2O3/c1-2-29-21(27)12-18-14-25-23(28)20-13-19(16-9-6-10-17(24)11-16)22(26(18)20)15-7-4-3-5-8-15/h3-11,13,18H,2,12,14H2,1H3,(H,25,28)
InChIKeyKRXWDUNIPKZDEO-UHFFFAOYSA-N
XLogP4.71
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate?
The IUPAC name of ethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate (CID 86731558) is ethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate?
The canonical SMILES for ethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate is CCOC(=O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21.
What is the InChIKey of ethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate?
The InChIKey is KRXWDUNIPKZDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-2-29-21(27)12-18-14-25-23(28)20-13-19(16-9-6-10-17(24)11-16)22(26(18)20)15-7-4-3-5-8-15/h3-11,13,18H,2,12,14H2,1H3,(H,25,28).
What are the key properties of ethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate?
ethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate has a molecular weight of 408.89 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetate is sourced from PubChem (CID 86731558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).