4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate

C61H62Cl4N12O8S — CID 157386345

About 4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate

4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate (PubChem CID 157386345) has the molecular formula C61H62Cl4N12O8S and a molecular weight of 1265.12 g/mol. Its IUPAC name is 4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate
• PubChem CID: 157386345
• Molecular Formula: C61H62Cl4N12O8S
• Molecular Weight: 1265.12 g/mol
• Exact Mass: 1262.33
• IUPAC Name: 4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate
• SMILES: CS(=O)(=O)OCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.NCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.O=C1NCC(CCO)n2cc(-c3cccc(Cl)c3)cc21.[N-]=[N+]=NCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21
• InChI: InChI=1S/C16H17ClN2O4S.C15H14ClN5O.C15H16ClN3O.C15H15ClN2O2/c1-24(21,22)23-6-5-14-9-18-16(20)15-8-12(10-19(14)15)11-3-2-4-13(17)7-11;16-12-3-1-2-10(6-12)11-7-14-15(22)18-8-13(21(14)9-11)4-5-19-20-17;16-12-3-1-2-10(6-12)11-7-14-15(20)18-8-13(4-5-17)19(14)9-11;16-12-3-1-2-10(6-12)11-7-14-15(20)17-8-13(4-5-19)18(14)9-11/h2-4,7-8,10,14H,5-6,9H2,1H3,(H,18,20);1-3,6-7,9,13H,4-5,8H2,(H,18,22);1-3,6-7,9,13H,4-5,8,17H2,(H,18,20);1-3,6-7,9,13,19H,4-5,8H2,(H,17,20)
• InChIKey: BLMBBYFAUQFPJY-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 274.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1265.12
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate?

The IUPAC name of 4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate (CID 157386345) is 4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate.

What is the SMILES notation for 4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate?

The canonical SMILES for 4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate is CS(=O)(=O)OCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.NCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.O=C1NCC(CCO)n2cc(-c3cccc(Cl)c3)cc21.[N-]=[N+]=NCCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.

What is the InChIKey of 4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate?

The InChIKey is BLMBBYFAUQFPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S.C15H14ClN5O.C15H16ClN3O.C15H15ClN2O2/c1-24(21,22)23-6-5-14-9-18-16(20)15-8-12(10-19(14)15)11-3-2-4-13(17)7-11;16-12-3-1-2-10(6-12)11-7-14-15(22)18-8-13(21(14)9-11)4-5-19-20-17;16-12-3-1-2-10(6-12)11-7-14-15(20)18-8-13(4-5-17)19(14)9-11;16-12-3-1-2-10(6-12)11-7-14-15(20)17-8-13(4-5-19)18(14)9-11/h2-4,7-8,10,14H,5-6,9H2,1H3,(H,18,20);1-3,6-7,9,13H,4-5,8H2,(H,18,22);1-3,6-7,9,13H,4-5,8,17H2,(H,18,20);1-3,6-7,9,13,19H,4-5,8H2,(H,17,20).

What are the key properties of 4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate?

4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate has a molecular weight of 1265.12 g/mol, XLogP of 11.17, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-aminoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;4-(2-azidoethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;7-(3-chlorophenyl)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]ethyl methanesulfonate is sourced from PubChem (CID 157386345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).