1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide

C86H83ClN23O6S+ — CID 160683119

About 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide

1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 160683119) has the molecular formula C86H83ClN23O6S+ and a molecular weight of 1602.28 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
• PubChem CID: 160683119
• Molecular Formula: C86H83ClN23O6S+
• Molecular Weight: 1602.28 g/mol
• Exact Mass: 1600.63
• IUPAC Name: 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide
• SMILES: Cc1cn2cccc2c(N2CC[C@H](NC(=O)C3N=C[N+](c4ccc(Cl)cc4)=N3)C2)n1.Cc1cn2cccc2c(N2CC[C@H](NC(=O)c3coc(-c4ccccc4)n3)C2)n1.Cc1cn2cccc2c(N2CC[C@H](NC(=O)c3csc(-c4ccccc4)n3)C2)n1.Cc1cn2cccc2c(N2CC[C@H](NC(=O)c3noc(-c4ccccc4)n3)C2)n1
• InChI: InChI=1S/C22H21N5O2.C22H21N5OS.C21H20ClN7O.C21H20N6O2/c2*1-15-12-26-10-5-8-19(26)20(23-15)27-11-9-17(13-27)24-21(28)18-14-29-22(25-18)16-6-3-2-4-7-16;1-14-11-27-9-2-3-18(27)20(24-14)28-10-8-16(12-28)25-21(30)19-23-13-29(26-19)17-6-4-15(22)5-7-17;1-14-12-26-10-5-8-17(26)19(22-14)27-11-9-16(13-27)23-20(28)18-24-21(29-25-18)15-6-3-2-4-7-15/h2*2-8,10,12,14,17H,9,11,13H2,1H3,(H,24,28);2-7,9,11,13,16,19H,8,10,12H2,1H3;2-8,10,12,16H,9,11,13H2,1H3,(H,23,28)/p+1/t2*17-;16-,19?;16-/m0000/s1
• InChIKey: YGQTVWKEGGUEFZ-VUPFIRBDSA-O
• XLogP: 12.94
• TPSA: 304.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1602.28
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide (CID 160683119) is 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide?

The canonical SMILES for 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide is Cc1cn2cccc2c(N2CC[C@H](NC(=O)C3N=C[N+](c4ccc(Cl)cc4)=N3)C2)n1.Cc1cn2cccc2c(N2CC[C@H](NC(=O)c3coc(-c4ccccc4)n3)C2)n1.Cc1cn2cccc2c(N2CC[C@H](NC(=O)c3csc(-c4ccccc4)n3)C2)n1.Cc1cn2cccc2c(N2CC[C@H](NC(=O)c3noc(-c4ccccc4)n3)C2)n1.

What is the InChIKey of 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide?

The InChIKey is YGQTVWKEGGUEFZ-VUPFIRBDSA-O. The full InChI is InChI=1S/C22H21N5O2.C22H21N5OS.C21H20ClN7O.C21H20N6O2/c2*1-15-12-26-10-5-8-19(26)20(23-15)27-11-9-17(13-27)24-21(28)18-14-29-22(25-18)16-6-3-2-4-7-16;1-14-11-27-9-2-3-18(27)20(24-14)28-10-8-16(12-28)25-21(30)19-23-13-29(26-19)17-6-4-15(22)5-7-17;1-14-12-26-10-5-8-17(26)19(22-14)27-11-9-16(13-27)23-20(28)18-24-21(29-25-18)15-6-3-2-4-7-15/h2*2-8,10,12,14,17H,9,11,13H2,1H3,(H,24,28);2-7,9,11,13,16,19H,8,10,12H2,1H3;2-8,10,12,16H,9,11,13H2,1H3,(H,23,28)/p+1/t2*17-;16-,19?;16-/m0000/s1.

What are the key properties of 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide?

1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 1602.28 g/mol, XLogP of 12.94, 16 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenyl)-N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-3H-1,2,4-triazol-1-ium-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-oxazole-4-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 160683119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).