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

C24H17Cl2F3N2O3S — CID 59240002

IUPAC1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenyl]methoxy]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(COc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H17Cl2F3N2O3S/c1-35(32,33)18-5-2-4-17(12-18)16-10-8-15(9-11-16)14-34-22-13-21(24(27,28)29)30-31(22)23-19(25)6-3-7-20(23)26/h2-13H,14H2,1H3
InChIKeyZKURMZILOMXERU-UHFFFAOYSA-N
MW541.38 g/mol
LogP6.85
Rot. Bonds6

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

1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenyl]methoxy]-3-(trifluoromethyl)pyrazole (PubChem CID 59240002) 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)phenyl]methoxy]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenyl]methoxy]-3-(trifluoromethyl)pyrazole
PubChem CID59240002
Molecular FormulaC24H17Cl2F3N2O3S
Molecular Weight541.38 g/mol
Exact Mass540.03
IUPAC Name1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenyl]methoxy]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(COc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1
InChIInChI=1S/C24H17Cl2F3N2O3S/c1-35(32,33)18-5-2-4-17(12-18)16-10-8-15(9-11-16)14-34-22-13-21(24(27,28)29)30-31(22)23-19(25)6-3-7-20(23)26/h2-13H,14H2,1H3
InChIKeyZKURMZILOMXERU-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

Analyze 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenyl]methoxy]-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-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenyl]methoxy]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenyl]methoxy]-3-(trifluoromethyl)pyrazole (CID 59240002) is 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenyl]methoxy]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenyl]methoxy]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenyl]methoxy]-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cccc(-c2ccc(COc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)c1.
What is the InChIKey of 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenyl]methoxy]-3-(trifluoromethyl)pyrazole?
The InChIKey is ZKURMZILOMXERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2F3N2O3S/c1-35(32,33)18-5-2-4-17(12-18)16-10-8-15(9-11-16)14-34-22-13-21(24(27,28)29)30-31(22)23-19(25)6-3-7-20(23)26/h2-13H,14H2,1H3.
What are the key properties of 1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenyl]methoxy]-3-(trifluoromethyl)pyrazole?
1-(2,6-dichlorophenyl)-5-[[4-(3-methylsulfonylphenyl)phenyl]methoxy]-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)phenyl]methoxy]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59240002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).