3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

C31H34N4O3 — CID 23958886

About 3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one

3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 23958886) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
• PubChem CID: 23958886
• Molecular Formula: C31H34N4O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.26
• IUPAC Name: 3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
• SMILES: Cc1ccc(C2=NN(C(=O)CCN3CCC(Cc4ccccc4)CC3)C(c3cccc([N+](=O)[O-])c3)C2)cc1
• InChI: InChI=1S/C31H34N4O3/c1-23-10-12-26(13-11-23)29-22-30(27-8-5-9-28(21-27)35(37)38)34(32-29)31(36)16-19-33-17-14-25(15-18-33)20-24-6-3-2-4-7-24/h2-13,21,25,30H,14-20,22H2,1H3
• InChIKey: WGCVABQCCHSDMS-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 79.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?

The IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one (CID 23958886) is 3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one.

What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?

The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is Cc1ccc(C2=NN(C(=O)CCN3CCC(Cc4ccccc4)CC3)C(c3cccc([N+](=O)[O-])c3)C2)cc1.

What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?

The InChIKey is WGCVABQCCHSDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-23-10-12-26(13-11-23)29-22-30(27-8-5-9-28(21-27)35(37)38)34(32-29)31(36)16-19-33-17-14-25(15-18-33)20-24-6-3-2-4-7-24/h2-13,21,25,30H,14-20,22H2,1H3.

What are the key properties of 3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one?

3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 510.64 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-benzylpiperidin-1-yl)-1-[5-(4-methylphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 23958886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).