3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole

C17H12ClF3N2O2S — CID 67759034

IUPAC3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C17H12ClF3N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-10-15(17(19,20)21)16(22-23)11-2-4-12(18)5-3-11/h2-10H,1H3
InChIKeyYUOHUUYXRNUHTM-UHFFFAOYSA-N
MW400.81 g/mol
LogP4.61
Rot. Bonds3

About 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole

3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole (PubChem CID 67759034) has the molecular formula C17H12ClF3N2O2S and a molecular weight of 400.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole
PubChem CID67759034
Molecular FormulaC17H12ClF3N2O2S
Molecular Weight400.81 g/mol
Exact Mass400.03
IUPAC Name3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)c(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C17H12ClF3N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-10-15(17(19,20)21)16(22-23)11-2-4-12(18)5-3-11/h2-10H,1H3
InChIKeyYUOHUUYXRNUHTM-UHFFFAOYSA-N
XLogP4.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole?
The IUPAC name of 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole (CID 67759034) is 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole is CS(=O)(=O)c1ccc(-n2cc(C(F)(F)F)c(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole?
The InChIKey is YUOHUUYXRNUHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2S/c1-26(24,25)14-8-6-13(7-9-14)23-10-15(17(19,20)21)16(22-23)11-2-4-12(18)5-3-11/h2-10H,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole?
3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole has a molecular weight of 400.81 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)pyrazole is sourced from PubChem (CID 67759034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).