5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide

C31H36Cl3N3O2 — CID 166948752

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide (PubChem CID 166948752) has the molecular formula C31H36Cl3N3O2 and a molecular weight of 589.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide
• PubChem CID: 166948752
• Molecular Formula: C31H36Cl3N3O2
• Molecular Weight: 589.01 g/mol
• Exact Mass: 587.19
• IUPAC Name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide
• SMILES: CCC1CC2CC(C)CC(C2)C1OCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
• InChI: InChI=1S/C31H36Cl3N3O2/c1-4-21-15-20-13-18(2)14-23(16-20)30(21)39-12-11-35-31(38)28-19(3)29(22-5-7-24(32)8-6-22)37(36-28)27-10-9-25(33)17-26(27)34/h5-10,17-18,20-21,23,30H,4,11-16H2,1-3H3,(H,35,38)
• InChIKey: IFARUJGYBQZLJR-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.01
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide (CID 166948752) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide is CCC1CC2CC(C)CC(C2)C1OCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.

What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide?

The InChIKey is IFARUJGYBQZLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36Cl3N3O2/c1-4-21-15-20-13-18(2)14-23(16-20)30(21)39-12-11-35-31(38)28-19(3)29(22-5-7-24(32)8-6-22)37(36-28)27-10-9-25(33)17-26(27)34/h5-10,17-18,20-21,23,30H,4,11-16H2,1-3H3,(H,35,38).

What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide?

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide has a molecular weight of 589.01 g/mol, XLogP of 8.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[2-[(3-ethyl-7-methyl-2-bicyclo[3.3.1]nonanyl)oxy]ethyl]-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166948752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).