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

C24H17Cl2F3N2O3S — CID 59240129

IUPAC1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H17Cl2F3N2O3S/c1-35(32,33)19-5-2-4-16(12-19)15-8-10-18(11-9-15)34-14-17-13-22(24(27,28)29)30-31(17)23-20(25)6-3-7-21(23)26/h2-13H,14H2,1H3
InChIKeyKTTSYRLAEMTLQB-UHFFFAOYSA-N
MW541.38 g/mol
LogP6.85
Rot. Bonds6

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

1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 59240129) has the molecular formula C24H17Cl2F3N2O3S and a molecular weight of 541.38 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID59240129
Molecular FormulaC24H17Cl2F3N2O3S
Molecular Weight541.38 g/mol
Exact Mass540.03
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H17Cl2F3N2O3S/c1-35(32,33)19-5-2-4-16(12-19)15-8-10-18(11-9-15)34-14-17-13-22(24(27,28)29)30-31(17)23-20(25)6-3-7-21(23)26/h2-13H,14H2,1H3
InChIKeyKTTSYRLAEMTLQB-UHFFFAOYSA-N
XLogP6.85
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.38
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-ethoxyphenyl)-1-(4-methanesulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazole (15d)
CID 118855478
4-(4-Methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole
CID 15233420
3-(Difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole
CID 19041238
3-(Difluoromethyl)-1,4-bis(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 19041241
5-(4-Chlorophenyl)-3-(2-fluoro-4-methoxyphenyl)-1-(4-methylsulfonylphenyl)pyrazole
CID 54415795
1-(2-Chlorophenyl)-5-[(3-phenylphenoxy)methyl]-3-(trifluoromethyl)pyrazole
CID 57458202
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

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 59240129) is 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is KTTSYRLAEMTLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F3N2O3S/c1-35(32,33)19-5-2-4-16(12-19)15-8-10-18(11-9-15)34-14-17-13-22(24(27,28)29)30-31(17)23-20(25)6-3-7-21(23)26/h2-13H,14H2,1H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 541.38 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59240129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).