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

C21H17ClN2O3 — CID 86731559

IUPAC2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
SMILESO=C(O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21
InChIInChI=1S/C21H17ClN2O3/c22-15-8-4-7-14(9-15)17-11-18-21(27)23-12-16(10-19(25)26)24(18)20(17)13-5-2-1-3-6-13/h1-9,11,16H,10,12H2,(H,23,27)(H,25,26)
InChIKeyNUYLNPBWRPRCPE-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.23
Rot. Bonds4

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

2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid (PubChem CID 86731559) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
PubChem CID86731559
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid
SMILESO=C(O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21
InChIInChI=1S/C21H17ClN2O3/c22-15-8-4-7-14(9-15)17-11-18-21(27)23-12-16(10-19(25)26)24(18)20(17)13-5-2-1-3-6-13/h1-9,11,16H,10,12H2,(H,23,27)(H,25,26)
InChIKeyNUYLNPBWRPRCPE-UHFFFAOYSA-N
XLogP4.23
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.23
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-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The IUPAC name of 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid (CID 86731559) is 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid.
What is the SMILES notation for 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The canonical SMILES for 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid is O=C(O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21.
What is the InChIKey of 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
The InChIKey is NUYLNPBWRPRCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c22-15-8-4-7-14(9-15)17-11-18-21(27)23-12-16(10-19(25)26)24(18)20(17)13-5-2-1-3-6-13/h1-9,11,16H,10,12H2,(H,23,27)(H,25,26).
What are the key properties of 2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid?
2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid has a molecular weight of 380.83 g/mol, XLogP of 4.23, 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-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid is sourced from PubChem (CID 86731559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).