5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide

C32H40Cl3N3O — CID 166949062

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide (PubChem CID 166949062) has the molecular formula C32H40Cl3N3O and a molecular weight of 589.05 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide
• PubChem CID: 166949062
• Molecular Formula: C32H40Cl3N3O
• Molecular Weight: 589.05 g/mol
• Exact Mass: 587.22
• IUPAC Name: 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide
• SMILES: C=CCC(C)(CC)CCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
• InChI: InChI=1S/C32H40Cl3N3O/c1-5-19-32(4,6-2)20-11-9-7-8-10-12-21-36-31(39)29-23(3)30(24-13-15-25(33)16-14-24)38(37-29)28-18-17-26(34)22-27(28)35/h5,13-18,22H,1,6-12,19-21H2,2-4H3,(H,36,39)
• InChIKey: UPXJQMJVURCKPR-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.05
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide?

The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide (CID 166949062) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide.

What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide?

The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide is C=CCC(C)(CC)CCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.

What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide?

The InChIKey is UPXJQMJVURCKPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40Cl3N3O/c1-5-19-32(4,6-2)20-11-9-7-8-10-12-21-36-31(39)29-23(3)30(24-13-15-25(33)16-14-24)38(37-29)28-18-17-26(34)22-27(28)35/h5,13-18,22H,1,6-12,19-21H2,2-4H3,(H,36,39).

What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide?

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 589.05 g/mol, XLogP of 10.26, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166949062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).