1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole

C25H19Cl2F3N2OS — CID 59240202

IUPAC1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCCSc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C25H19Cl2F3N2OS/c1-2-34-20-6-3-5-17(13-20)16-9-11-19(12-10-16)33-15-18-14-23(25(28,29)30)31-32(18)24-21(26)7-4-8-22(24)27/h3-14H,2,15H2,1H3
InChIKeyHCYIOEDVKRVIKI-UHFFFAOYSA-N
MW523.41 g/mol
LogP8.56
Rot. Bonds7

About 1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole

1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 59240202) has the molecular formula C25H19Cl2F3N2OS and a molecular weight of 523.41 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID59240202
Molecular FormulaC25H19Cl2F3N2OS
Molecular Weight523.41 g/mol
Exact Mass522.05
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCCSc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C25H19Cl2F3N2OS/c1-2-34-20-6-3-5-17(13-20)16-9-11-19(12-10-16)33-15-18-14-23(25(28,29)30)31-32(18)24-21(26)7-4-8-22(24)27/h3-14H,2,15H2,1H3
InChIKeyHCYIOEDVKRVIKI-UHFFFAOYSA-N
XLogP8.56
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.41
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Chlorophenyl)-5-[(3-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole
CID 57458202
1-(2-Chlorophenyl)-5-[(4-phenylmethoxyphenoxy)methyl]-3-(trifluoromethyl)pyrazole
CID 57458203
5-(Biphenyl-4-yloxymethyl)-1-(2-chlorophenyl)-3-trifluoromethyl-1h-pyrazole
CID 57458241
1-(2,6-Dichlorophenyl)-5-[[4-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 57458718
1-(2,6-Dichlorophenyl)-5-[(4-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole
CID 57458729
4-[4-[[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-3-methylphenyl]sulfonyl-2-methylphenol
CID 57470281
1-(2-Chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59239987
1-(2-Chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59239991
1-(2,6-Dichlorophenyl)-5-[[4-(4-phenoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59239994
1-(2,6-Dichlorophenyl)-3-(trifluoromethyl)-5-[[4-[2-(trifluoromethyl)phenyl]phenoxy]methyl]pyrazole
CID 59239998
1-(2,6-Dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenyl]methoxy]-3-(trifluoromethyl)pyrazole
CID 59240002
1-(2-Chlorophenyl)-5-[[4-(2-methoxy-5-methylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59240004

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 59240202) is 1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is CCSc1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is HCYIOEDVKRVIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2F3N2OS/c1-2-34-20-6-3-5-17(13-20)16-9-11-19(12-10-16)33-15-18-14-23(25(28,29)30)31-32(18)24-21(26)7-4-8-22(24)27/h3-14H,2,15H2,1H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 523.41 g/mol, XLogP of 8.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-[[4-(3-ethylsulfanylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59240202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).