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

C32H40Cl3N3O — CID 166949062

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide
SMILESC=CCC(C)(CC)CCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=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)
InChIKeyUPXJQMJVURCKPR-UHFFFAOYSA-N
MW589.05 g/mol
LogP10.26
Rot. Bonds15

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 Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide
PubChem CID166949062
Molecular FormulaC32H40Cl3N3O
Molecular Weight589.05 g/mol
Exact Mass587.22
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide
SMILESC=CCC(C)(CC)CCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=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)
InChIKeyUPXJQMJVURCKPR-UHFFFAOYSA-N
XLogP10.26
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.05
LogP ≤ 510.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).