7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde

C42H36Cl2N4O4 — CID 89487387

IUPAC7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde
SMILESO=C1NCC(CCO)n2c1cc(-c1cccc(Cl)c1)c2-c1ccccc1.O=CCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21
InChIInChI=1S/C21H19ClN2O2.C21H17ClN2O2/c2*22-16-8-4-7-15(11-16)18-12-19-21(26)23-13-17(9-10-25)24(19)20(18)14-5-2-1-3-6-14/h1-8,11-12,17,25H,9-10,13H2,(H,23,26);1-8,10-12,17H,9,13H2,(H,23,26)
InChIKeyPQVMIPQMECRFRX-UHFFFAOYSA-N
MW731.68 g/mol
LogP8.49
Rot. Bonds8

About 7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde

7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde (PubChem CID 89487387) has the molecular formula C42H36Cl2N4O4 and a molecular weight of 731.68 g/mol. Its IUPAC name is 7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde.

Molecular Properties

Compound Name7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde
PubChem CID89487387
Molecular FormulaC42H36Cl2N4O4
Molecular Weight731.68 g/mol
Exact Mass730.21
IUPAC Name7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde
SMILESO=C1NCC(CCO)n2c1cc(-c1cccc(Cl)c1)c2-c1ccccc1.O=CCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21
InChIInChI=1S/C21H19ClN2O2.C21H17ClN2O2/c2*22-16-8-4-7-15(11-16)18-12-19-21(26)23-13-17(9-10-25)24(19)20(18)14-5-2-1-3-6-14/h1-8,11-12,17,25H,9-10,13H2,(H,23,26);1-8,10-12,17H,9,13H2,(H,23,26)
InChIKeyPQVMIPQMECRFRX-UHFFFAOYSA-N
XLogP8.49
TPSA105.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.68
LogP ≤ 58.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde?
The IUPAC name of 7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde (CID 89487387) is 7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde.
What is the SMILES notation for 7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde?
The canonical SMILES for 7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde is O=C1NCC(CCO)n2c1cc(-c1cccc(Cl)c1)c2-c1ccccc1.O=CCC1CNC(=O)c2cc(-c3cccc(Cl)c3)c(-c3ccccc3)n21.
What is the InChIKey of 7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde?
The InChIKey is PQVMIPQMECRFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2.C21H17ClN2O2/c2*22-16-8-4-7-15(11-16)18-12-19-21(26)23-13-17(9-10-25)24(19)20(18)14-5-2-1-3-6-14/h1-8,11-12,17,25H,9-10,13H2,(H,23,26);1-8,10-12,17H,9,13H2,(H,23,26).
What are the key properties of 7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde?
7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde has a molecular weight of 731.68 g/mol, XLogP of 8.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorophenyl)-4-(2-hydroxyethyl)-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-6-phenyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetaldehyde is sourced from PubChem (CID 89487387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).