ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate

C23H22Cl3N3O3 — CID 24748275

IUPACethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H22Cl3N3O3/c1-3-32-20(30)5-4-12-27-23(31)21-14(2)22(15-6-8-16(24)9-7-15)29(28-21)19-11-10-17(25)13-18(19)26/h6-11,13H,3-5,12H2,1-2H3,(H,27,31)
InChIKeySGWSDHMXWSUQAP-UHFFFAOYSA-N
MW494.81 g/mol
LogP5.88
Rot. Bonds8

About ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate

ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate (PubChem CID 24748275) has the molecular formula C23H22Cl3N3O3 and a molecular weight of 494.81 g/mol. Its IUPAC name is ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate
PubChem CID24748275
Molecular FormulaC23H22Cl3N3O3
Molecular Weight494.81 g/mol
Exact Mass493.07
IUPAC Nameethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C23H22Cl3N3O3/c1-3-32-20(30)5-4-12-27-23(31)21-14(2)22(15-6-8-16(24)9-7-15)29(28-21)19-11-10-17(25)13-18(19)26/h6-11,13H,3-5,12H2,1-2H3,(H,27,31)
InChIKeySGWSDHMXWSUQAP-UHFFFAOYSA-N
XLogP5.88
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.81
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate with MolForge

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

Launch Full Analysis

Related Compounds

N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 11102177
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(3-triethoxysilylpropyl)pyrazole-3-carboxamide
CID 86567493
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-hexadecyl-4-methylpyrazole-3-carboxamide
CID 44588401
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(3-hydroxypropyl)-4-methylpyrazole-3-carboxamide
CID 10884669
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide
CID 129010774
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbohydrazide
CID 59703686
methyl (2R)-2,6-bis[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]hexanoate
CID 141268030
N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 154648361
N-[[4-(aminomethyl)cyclohexyl]methyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 56665226
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide
CID 166948840

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate (CID 24748275) is ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate?
The InChIKey is SGWSDHMXWSUQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N3O3/c1-3-32-20(30)5-4-12-27-23(31)21-14(2)22(15-6-8-16(24)9-7-15)29(28-21)19-11-10-17(25)13-18(19)26/h6-11,13H,3-5,12H2,1-2H3,(H,27,31).
What are the key properties of ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate?
ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate has a molecular weight of 494.81 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate is sourced from PubChem (CID 24748275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).