N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide

C24H17Cl3F3N3O3S — CID 87235773

IUPACN-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCc1c(CNS(=O)(=O)c2ccccc2OC(F)(F)F)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H17Cl3F3N3O3S/c1-14-19(13-31-37(34,35)22-5-3-2-4-21(22)36-24(28,29)30)32-33(20-11-10-17(26)12-18(20)27)23(14)15-6-8-16(25)9-7-15/h2-12,31H,13H2,1H3
InChIKeyHEABLQUNHWSWFY-UHFFFAOYSA-N
MW590.84 g/mol
LogP7.19
Rot. Bonds7

About N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide

N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 87235773) has the molecular formula C24H17Cl3F3N3O3S and a molecular weight of 590.84 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID87235773
Molecular FormulaC24H17Cl3F3N3O3S
Molecular Weight590.84 g/mol
Exact Mass589.00
IUPAC NameN-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESCc1c(CNS(=O)(=O)c2ccccc2OC(F)(F)F)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H17Cl3F3N3O3S/c1-14-19(13-31-37(34,35)22-5-3-2-4-21(22)36-24(28,29)30)32-33(20-11-10-17(26)12-18(20)27)23(14)15-6-8-16(25)9-7-15/h2-12,31H,13H2,1H3
InChIKeyHEABLQUNHWSWFY-UHFFFAOYSA-N
XLogP7.19
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.84
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]benzenesulfonamide
CID 67012205
N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 67527632
N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]prop-2-enamide
CID 162699825
1-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroethanone
CID 71654208
[1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methylpyrazol-3-yl]methanol
CID 143943814
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-4-methylpyrazole-3-carboxamide
CID 146001161
N-[2-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]ethyl]-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole-3-carboxamide
CID 154648361
1-[2-(1-adamantyl)ethyl]-3-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]urea
CID 155924256
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
5-(4-chlorophenyl)-3-(cyclopentyloxymethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
CID 141379304
N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 87236051

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 87235773) is N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide is Cc1c(CNS(=O)(=O)c2ccccc2OC(F)(F)F)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is HEABLQUNHWSWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl3F3N3O3S/c1-14-19(13-31-37(34,35)22-5-3-2-4-21(22)36-24(28,29)30)32-33(20-11-10-17(26)12-18(20)27)23(14)15-6-8-16(25)9-7-15/h2-12,31H,13H2,1H3.
What are the key properties of N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide?
N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 590.84 g/mol, XLogP of 7.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 87235773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).