2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one

C31H33FN6O4 — CID 23657036

About 2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one

2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one (PubChem CID 23657036) has the molecular formula C31H33FN6O4 and a molecular weight of 572.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one
• PubChem CID: 23657036
• Molecular Formula: C31H33FN6O4
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.25
• IUPAC Name: 2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one
• SMILES: Cc1c(CN(CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3ccccn3)CC2)c(=O)n(-c2ccc(F)cc2)n1C
• InChI: InChI=1S/C31H33FN6O4/c1-22-28(30(39)37(34(22)2)26-12-8-24(32)9-13-26)21-36(18-14-23-6-10-27(11-7-23)38(41)42)25-15-19-35(20-16-25)31(40)29-5-3-4-17-33-29/h3-13,17,25H,14-16,18-21H2,1-2H3
• InChIKey: LIJGGUJVCSVBQZ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 106.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one?

The IUPAC name of 2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one (CID 23657036) is 2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one.

What is the SMILES notation for 2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one?

The canonical SMILES for 2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one is Cc1c(CN(CCc2ccc([N+](=O)[O-])cc2)C2CCN(C(=O)c3ccccn3)CC2)c(=O)n(-c2ccc(F)cc2)n1C.

What is the InChIKey of 2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one?

The InChIKey is LIJGGUJVCSVBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FN6O4/c1-22-28(30(39)37(34(22)2)26-12-8-24(32)9-13-26)21-36(18-14-23-6-10-27(11-7-23)38(41)42)25-15-19-35(20-16-25)31(40)29-5-3-4-17-33-29/h3-13,17,25H,14-16,18-21H2,1-2H3.

What are the key properties of 2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one?

2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one has a molecular weight of 572.64 g/mol, XLogP of 4.28, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-1,5-dimethyl-4-[[2-(4-nitrophenyl)ethyl-[1-(pyridine-2-carbonyl)piperidin-4-yl]amino]methyl]pyrazol-3-one is sourced from PubChem (CID 23657036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).