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

C21H20Cl3N3O — CID 11102177

IUPACN-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H20Cl3N3O/c1-3-4-11-25-21(28)19-13(2)20(14-5-7-15(22)8-6-14)27(26-19)18-10-9-16(23)12-17(18)24/h5-10,12H,3-4,11H2,1-2H3,(H,25,28)
InChIKeyUMLUCOPZERDAMH-UHFFFAOYSA-N
MW436.77 g/mol
LogP6.34
Rot. Bonds6

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

N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (PubChem CID 11102177) has the molecular formula C21H20Cl3N3O and a molecular weight of 436.77 g/mol. Its IUPAC name is N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
PubChem CID11102177
Molecular FormulaC21H20Cl3N3O
Molecular Weight436.77 g/mol
Exact Mass435.07
IUPAC NameN-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
SMILESCCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C21H20Cl3N3O/c1-3-4-11-25-21(28)19-13(2)20(14-5-7-15(22)8-6-14)27(26-19)18-10-9-16(23)12-17(18)24/h5-10,12H,3-4,11H2,1-2H3,(H,25,28)
InChIKeyUMLUCOPZERDAMH-UHFFFAOYSA-N
XLogP6.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 56.34
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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Related Compounds

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
ethyl 4-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbonyl]amino]butanoate
CID 24748275
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(3-triethoxysilylpropyl)pyrazole-3-carboxamide
CID 86567493
N-(aminomethyl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 69235606
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carbohydrazide;ethane
CID 143858232
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
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[7-(3-ethylhex-5-en-3-ylamino)heptyl]-4-methylpyrazole-3-carboxamide
CID 166948840
2-[[1-(2,4-dichlorophenyl)-4-methyl-5-(4-methylphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 24748688
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(9-ethyl-9-methyldodec-11-enyl)-4-methylpyrazole-3-carboxamide
CID 166949062

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The IUPAC name of N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide (CID 11102177) is N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The canonical SMILES for N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is CCCCNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
The InChIKey is UMLUCOPZERDAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3N3O/c1-3-4-11-25-21(28)19-13(2)20(14-5-7-15(22)8-6-14)27(26-19)18-10-9-16(23)12-17(18)24/h5-10,12H,3-4,11H2,1-2H3,(H,25,28).
What are the key properties of N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide?
N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide has a molecular weight of 436.77 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide is sourced from PubChem (CID 11102177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).