2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate

C35H46Cl3N3O3 — CID 154648340

IUPAC2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)NCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C35H46Cl3N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32(42)39-23-24-44-35(43)33-26(2)34(27-17-19-28(36)20-18-27)41(40-33)31-22-21-29(37)25-30(31)38/h17-22,25H,3-16,23-24H2,1-2H3,(H,39,42)
InChIKeyXGFFJGSLEPVKLO-UHFFFAOYSA-N
MW663.13 g/mol
LogP10.56
Rot. Bonds20

About 2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate

2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate (PubChem CID 154648340) has the molecular formula C35H46Cl3N3O3 and a molecular weight of 663.13 g/mol. Its IUPAC name is 2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Name2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
PubChem CID154648340
Molecular FormulaC35H46Cl3N3O3
Molecular Weight663.13 g/mol
Exact Mass661.26
IUPAC Name2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate
SMILESCCCCCCCCCCCCCCCC(=O)NCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C35H46Cl3N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32(42)39-23-24-44-35(43)33-26(2)34(27-17-19-28(36)20-18-27)41(40-33)31-22-21-29(37)25-30(31)38/h17-22,25H,3-16,23-24H2,1-2H3,(H,39,42)
InChIKeyXGFFJGSLEPVKLO-UHFFFAOYSA-N
XLogP10.56
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.13
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide
CID 44588401
N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 11102177
ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate
CID 24748275
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxypropyl)-4-methylpyrazole-3-carboxamide
CID 10884669
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(3-triethoxysilylpropyl)pyrazole-3-carboxamide
CID 86567493
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 66844170
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide
CID 129010774
2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2-iodo-N-octylacetamide
CID 50907204
N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[2-(octadecanoylamino)ethyl]pyrazole-3-carboxamide;5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]pyrazole-3-carboxamide;N-[2-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]ethyl]pyridine-3-carboxamide
CID 164949760
1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbohydrazide
CID 59703686

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate?
The IUPAC name of 2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate (CID 154648340) is 2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate.
What is the SMILES notation for 2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate?
The canonical SMILES for 2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate is CCCCCCCCCCCCCCCC(=O)NCCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate?
The InChIKey is XGFFJGSLEPVKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46Cl3N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-32(42)39-23-24-44-35(43)33-26(2)34(27-17-19-28(36)20-18-27)41(40-33)31-22-21-29(37)25-30(31)38/h17-22,25H,3-16,23-24H2,1-2H3,(H,39,42).
What are the key properties of 2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate?
2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate has a molecular weight of 663.13 g/mol, XLogP of 10.56, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecanoylamino)ethyl 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxylate is sourced from PubChem (CID 154648340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).