4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea

C73H66Cl5N17O9 — CID 159168518

About 4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea

4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea (PubChem CID 159168518) has the molecular formula C73H66Cl5N17O9 and a molecular weight of 1502.71 g/mol. Its IUPAC name is 4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea.

Molecular Properties

• Compound Name: 4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea
• PubChem CID: 159168518
• Molecular Formula: C73H66Cl5N17O9
• Molecular Weight: 1502.71 g/mol
• Exact Mass: 1499.37
• IUPAC Name: 4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea
• SMILES: NCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.O=C(NCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21)NCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.O=C(O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.[N-]=[N+]=NC(=O)NCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21
• InChI: InChI=1S/C29H26Cl2N6O3.C15H13ClN6O2.C15H13ClN2O3.C14H14ClN3O/c30-21-5-1-3-17(7-21)19-9-25-27(38)32-11-23(36(25)15-19)13-34-29(40)35-14-24-12-33-28(39)26-10-20(16-37(24)26)18-4-2-6-22(31)8-18;16-11-3-1-2-9(4-11)10-5-13-14(23)18-6-12(22(13)8-10)7-19-15(24)20-21-17;16-11-3-1-2-9(4-11)10-5-13-15(21)17-7-12(6-14(19)20)18(13)8-10;15-11-3-1-2-9(4-11)10-5-13-14(19)17-7-12(6-16)18(13)8-10/h1-10,15-16,23-24H,11-14H2,(H,32,38)(H,33,39)(H2,34,35,40);1-5,8,12H,6-7H2,(H,18,23)(H,19,24);1-5,8,12H,6-7H2,(H,17,21)(H,19,20);1-5,8,12H,6-7,16H2,(H,17,19)
• InChIKey: KLJPJJUAHXHIOA-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 352.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1502.71
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	10
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'}

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea?

The IUPAC name of 4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea (CID 159168518) is 4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea.

What is the SMILES notation for 4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea?

The canonical SMILES for 4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea is NCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.O=C(NCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21)NCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.O=C(O)CC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.[N-]=[N+]=NC(=O)NCC1CNC(=O)c2cc(-c3cccc(Cl)c3)cn21.

What is the InChIKey of 4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea?

The InChIKey is KLJPJJUAHXHIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N6O3.C15H13ClN6O2.C15H13ClN2O3.C14H14ClN3O/c30-21-5-1-3-17(7-21)19-9-25-27(38)32-11-23(36(25)15-19)13-34-29(40)35-14-24-12-33-28(39)26-10-20(16-37(24)26)18-4-2-6-22(31)8-18;16-11-3-1-2-9(4-11)10-5-13-14(23)18-6-12(22(13)8-10)7-19-15(24)20-21-17;16-11-3-1-2-9(4-11)10-5-13-15(21)17-7-12(6-14(19)20)18(13)8-10;15-11-3-1-2-9(4-11)10-5-13-14(19)17-7-12(6-16)18(13)8-10/h1-10,15-16,23-24H,11-14H2,(H,32,38)(H,33,39)(H2,34,35,40);1-5,8,12H,6-7H2,(H,18,23)(H,19,24);1-5,8,12H,6-7H2,(H,17,21)(H,19,20);1-5,8,12H,6-7,16H2,(H,17,19).

What are the key properties of 4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea?

4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea has a molecular weight of 1502.71 g/mol, XLogP of 12.23, 14 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-7-(3-chlorophenyl)-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;1,3-bis[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]urea;2-[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]acetic acid;1-[[7-(3-chlorophenyl)-1-oxo-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]methyl]-3-diazourea is sourced from PubChem (CID 159168518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).