5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide

C23H22Cl3N3O2 — CID 24880839

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide
SMILESCCCCCC(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H22Cl3N3O2/c1-3-4-5-6-20(30)27-23(31)21-14(2)22(15-7-9-16(24)10-8-15)29(28-21)19-12-11-17(25)13-18(19)26/h7-13H,3-6H2,1-2H3,(H,27,30,31)
InChIKeyYXYBTDLDZVTMMN-UHFFFAOYSA-N
MW478.81 g/mol
LogP6.64
Rot. Bonds7

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide (PubChem CID 24880839) has the molecular formula C23H22Cl3N3O2 and a molecular weight of 478.81 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide
PubChem CID24880839
Molecular FormulaC23H22Cl3N3O2
Molecular Weight478.81 g/mol
Exact Mass477.08
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide
SMILESCCCCCC(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H22Cl3N3O2/c1-3-4-5-6-20(30)27-23(31)21-14(2)22(15-7-9-16(24)10-8-15)29(28-21)19-12-11-17(25)13-18(19)26/h7-13H,3-6H2,1-2H3,(H,27,30,31)
InChIKeyYXYBTDLDZVTMMN-UHFFFAOYSA-N
XLogP6.64
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.81
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide (CID 24880839) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide is CCCCCC(=O)NC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide?
The InChIKey is YXYBTDLDZVTMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N3O2/c1-3-4-5-6-20(30)27-23(31)21-14(2)22(15-7-9-16(24)10-8-15)29(28-21)19-12-11-17(25)13-18(19)26/h7-13H,3-6H2,1-2H3,(H,27,30,31).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexanoyl-4-methylpyrazole-3-carboxamide has a molecular weight of 478.81 g/mol, XLogP of 6.64, 7 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-hexanoyl-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 24880839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).