[4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone

C31H32N6O6S — CID 89454500

About [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone

[4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone (PubChem CID 89454500) has the molecular formula C31H32N6O6S and a molecular weight of 616.70 g/mol. Its IUPAC name is [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone
• PubChem CID: 89454500
• Molecular Formula: C31H32N6O6S
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.21
• IUPAC Name: [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone
• SMILES: CCn1cc(-c2cc(C3=CCN(C(=O)N4CCOCC4)CC3)n(S(=O)(=O)c3ccccc3)c2)c(-c2ccc([N+](=O)[O-])cc2)n1
• InChI: InChI=1S/C31H32N6O6S/c1-2-35-22-28(30(32-35)24-8-10-26(11-9-24)37(39)40)25-20-29(36(21-25)44(41,42)27-6-4-3-5-7-27)23-12-14-33(15-13-23)31(38)34-16-18-43-19-17-34/h3-12,20-22H,2,13-19H2,1H3
• InChIKey: UFCOBNVDMZVVPC-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 132.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone?

The IUPAC name of [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone (CID 89454500) is [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone is CCn1cc(-c2cc(C3=CCN(C(=O)N4CCOCC4)CC3)n(S(=O)(=O)c3ccccc3)c2)c(-c2ccc([N+](=O)[O-])cc2)n1.

What is the InChIKey of [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone?

The InChIKey is UFCOBNVDMZVVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O6S/c1-2-35-22-28(30(32-35)24-8-10-26(11-9-24)37(39)40)25-20-29(36(21-25)44(41,42)27-6-4-3-5-7-27)23-12-14-33(15-13-23)31(38)34-16-18-43-19-17-34/h3-12,20-22H,2,13-19H2,1H3.

What are the key properties of [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone?

[4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 616.70 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-(benzenesulfonyl)-4-[1-ethyl-3-(4-nitrophenyl)pyrazol-4-yl]pyrrol-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 89454500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).