N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide

C25H21BrCl3N3O2S — CID 67527788

IUPACN-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide
SMILESCCc1c(CN(C)S(=O)(=O)c2cccc(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C25H21BrCl3N3O2S/c1-3-21-23(15-31(2)35(33,34)20-6-4-5-18(27)13-20)30-32(24-12-11-19(28)14-22(24)29)25(21)16-7-9-17(26)10-8-16/h4-14H,3,15H2,1-2H3
InChIKeyWIFCDXBEMPPOQJ-UHFFFAOYSA-N
MW613.79 g/mol
LogP7.65
Rot. Bonds7

About N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide

N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide (PubChem CID 67527788) has the molecular formula C25H21BrCl3N3O2S and a molecular weight of 613.79 g/mol. Its IUPAC name is N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide
PubChem CID67527788
Molecular FormulaC25H21BrCl3N3O2S
Molecular Weight613.79 g/mol
Exact Mass610.96
IUPAC NameN-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide
SMILESCCc1c(CN(C)S(=O)(=O)c2cccc(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
InChIInChI=1S/C25H21BrCl3N3O2S/c1-3-21-23(15-31(2)35(33,34)20-6-4-5-18(27)13-20)30-32(24-12-11-19(28)14-22(24)29)25(21)16-7-9-17(26)10-8-16/h4-14H,3,15H2,1-2H3
InChIKeyWIFCDXBEMPPOQJ-UHFFFAOYSA-N
XLogP7.65
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.79
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanesulfonamide
CID 87236051
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxylate
CID 18771436
N-(azepan-1-yl)-5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazole-3-carboxamide
CID 123755410
N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 67527632
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-pentan-3-yl-1,3,4-oxadiazole
CID 66844365
ethyl 5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-(2,2,2-trideuterioethyl)pyrazole-3-carboxylate
CID 87607226
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-cyclobutyl-1,3,4-oxadiazole
CID 11996193
[1-(2,4-dichlorophenyl)-4-ethyl-5-(4-methylphenyl)pyrazol-3-yl] ethaneperoxoate
CID 175736151
3-chloro-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methylbenzenesulfonamide
CID 39795407
5-(4-bromophenyl)-3-(2-cyclohexylethyl)-1-(2,4-dichlorophenyl)-4-methylpyrazole
CID 59747719
[1-(2,4-dichlorophenyl)-4-ethyl-5-(4-phenoxyphenyl)pyrazol-3-yl] ethaneperoxoate
CID 175736161
2-[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]-5-[1-(4-methoxyphenyl)cyclopropyl]-1,3,4-oxadiazole
CID 66844161

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide?
The IUPAC name of N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide (CID 67527788) is N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide is CCc1c(CN(C)S(=O)(=O)c2cccc(Cl)c2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1.
What is the InChIKey of N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide?
The InChIKey is WIFCDXBEMPPOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrCl3N3O2S/c1-3-21-23(15-31(2)35(33,34)20-6-4-5-18(27)13-20)30-32(24-12-11-19(28)14-22(24)29)25(21)16-7-9-17(26)10-8-16/h4-14H,3,15H2,1-2H3.
What are the key properties of N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide?
N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide has a molecular weight of 613.79 g/mol, XLogP of 7.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-ethylpyrazol-3-yl]methyl]-3-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 67527788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).