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

C33H44Cl3N3O — CID 44588401

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C33H44Cl3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-37-33(40)31-25(2)32(26-17-19-27(34)20-18-26)39(38-31)30-22-21-28(35)24-29(30)36/h17-22,24H,3-16,23H2,1-2H3,(H,37,40)
InChIKeySELCMUBIMDJGAZ-UHFFFAOYSA-N
MW605.09 g/mol
LogP11.02
Rot. Bonds18

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

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide (PubChem CID 44588401) has the molecular formula C33H44Cl3N3O and a molecular weight of 605.09 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide
PubChem CID44588401
Molecular FormulaC33H44Cl3N3O
Molecular Weight605.09 g/mol
Exact Mass603.25
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C33H44Cl3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-37-33(40)31-25(2)32(26-17-19-27(34)20-18-26)39(38-31)30-22-21-28(35)24-29(30)36/h17-22,24H,3-16,23H2,1-2H3,(H,37,40)
InChIKeySELCMUBIMDJGAZ-UHFFFAOYSA-N
XLogP11.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.09
LogP ≤ 511.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hexadecyl-4-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide (CID 44588401) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide is CCCCCCCCCCCCCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide?
The InChIKey is SELCMUBIMDJGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44Cl3N3O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-37-33(40)31-25(2)32(26-17-19-27(34)20-18-26)39(38-31)30-22-21-28(35)24-29(30)36/h17-22,24H,3-16,23H2,1-2H3,(H,37,40).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide has a molecular weight of 605.09 g/mol, XLogP of 11.02, 18 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-hexadecyl-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 44588401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).