1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole

C25H20ClF3N2O3S — CID 59239987

IUPAC1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)ccc1OCc1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C25H20ClF3N2O3S/c1-16-12-18(17-6-5-7-20(13-17)35(2,32)33)10-11-23(16)34-15-19-14-24(25(27,28)29)30-31(19)22-9-4-3-8-21(22)26/h3-14H,15H2,1-2H3
InChIKeyKYXDFBTYIKEGNY-UHFFFAOYSA-N
MW520.96 g/mol
LogP6.50
Rot. Bonds6

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

1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 59239987) has the molecular formula C25H20ClF3N2O3S and a molecular weight of 520.96 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID59239987
Molecular FormulaC25H20ClF3N2O3S
Molecular Weight520.96 g/mol
Exact Mass520.08
IUPAC Name1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)ccc1OCc1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C25H20ClF3N2O3S/c1-16-12-18(17-6-5-7-20(13-17)35(2,32)33)10-11-23(16)34-15-19-14-24(25(27,28)29)30-31(19)22-9-4-3-8-21(22)26/h3-14H,15H2,1-2H3
InChIKeyKYXDFBTYIKEGNY-UHFFFAOYSA-N
XLogP6.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.96
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(Difluoromethyl)-4-(4-methoxyphenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole
CID 19041238
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-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-[[2,6-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
1-(2,6-Dichlorophenyl)-5-[[4-(4-fluoro-2-methoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59240005

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 59239987) is 1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is Cc1cc(-c2cccc(S(C)(=O)=O)c2)ccc1OCc1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is KYXDFBTYIKEGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O3S/c1-16-12-18(17-6-5-7-20(13-17)35(2,32)33)10-11-23(16)34-15-19-14-24(25(27,28)29)30-31(19)22-9-4-3-8-21(22)26/h3-14H,15H2,1-2H3.
What are the key properties of 1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 520.96 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-[[2-methyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59239987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).