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

C26H22ClF3N2O3S — CID 59239991

IUPAC1-(2-chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)cc(C)c1OCc1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C26H22ClF3N2O3S/c1-16-11-19(18-7-6-8-21(13-18)36(3,33)34)12-17(2)25(16)35-15-20-14-24(26(28,29)30)31-32(20)23-10-5-4-9-22(23)27/h4-14H,15H2,1-3H3
InChIKeyOBHKNBBQINAHAY-UHFFFAOYSA-N
MW534.99 g/mol
LogP6.81
Rot. Bonds6

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

1-(2-chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (PubChem CID 59239991) has the molecular formula C26H22ClF3N2O3S and a molecular weight of 534.99 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
PubChem CID59239991
Molecular FormulaC26H22ClF3N2O3S
Molecular Weight534.99 g/mol
Exact Mass534.10
IUPAC Name1-(2-chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
SMILESCc1cc(-c2cccc(S(C)(=O)=O)c2)cc(C)c1OCc1cc(C(F)(F)F)nn1-c1ccccc1Cl
InChIInChI=1S/C26H22ClF3N2O3S/c1-16-11-19(18-7-6-8-21(13-18)36(3,33)34)12-17(2)25(16)35-15-20-14-24(26(28,29)30)31-32(20)23-10-5-4-9-22(23)27/h4-14H,15H2,1-3H3
InChIKeyOBHKNBBQINAHAY-UHFFFAOYSA-N
XLogP6.81
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.99
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2-chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole (CID 59239991) is 1-(2-chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2-chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2-chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is Cc1cc(-c2cccc(S(C)(=O)=O)c2)cc(C)c1OCc1cc(C(F)(F)F)nn1-c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
The InChIKey is OBHKNBBQINAHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O3S/c1-16-11-19(18-7-6-8-21(13-18)36(3,33)34)12-17(2)25(16)35-15-20-14-24(26(28,29)30)31-32(20)23-10-5-4-9-22(23)27/h4-14H,15H2,1-3H3.
What are the key properties of 1-(2-chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole?
1-(2-chlorophenyl)-5-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole has a molecular weight of 534.99 g/mol, XLogP of 6.81, 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-[[2,6-dimethyl-4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59239991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).