(4-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate

C29H24Cl3N5O5 — CID 86716054

About (4-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate

(4-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 86716054) has the molecular formula C29H24Cl3N5O5 and a molecular weight of 628.90 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate
• PubChem CID: 86716054
• Molecular Formula: C29H24Cl3N5O5
• Molecular Weight: 628.90 g/mol
• Exact Mass: 627.08
• IUPAC Name: (4-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate
• SMILES: Cc1c(C(=O)NC2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
• InChI: InChI=1S/C29H24Cl3N5O5/c1-17-26(34-36(25-11-6-20(31)16-24(25)32)27(17)18-2-4-19(30)5-3-18)28(38)33-21-12-14-35(15-13-21)29(39)42-23-9-7-22(8-10-23)37(40)41/h2-11,16,21H,12-15H2,1H3,(H,33,38)
• InChIKey: GQJLNTYAYWLNFG-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 119.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.90
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate (CID 86716054) is (4-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate is Cc1c(C(=O)NC2CCN(C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.

What is the InChIKey of (4-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate?

The InChIKey is GQJLNTYAYWLNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl3N5O5/c1-17-26(34-36(25-11-6-20(31)16-24(25)32)27(17)18-2-4-19(30)5-3-18)28(38)33-21-12-14-35(15-13-21)29(39)42-23-9-7-22(8-10-23)37(40)41/h2-11,16,21H,12-15H2,1H3,(H,33,38).

What are the key properties of (4-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate?

(4-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 628.90 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86716054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).