5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole

C18H15F3N2O2S — CID 10362365

IUPAC5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H15F3N2O2S/c1-12-3-5-13(6-4-12)16-11-17(18(19,20)21)22-23(16)14-7-9-15(10-8-14)26(2,24)25/h3-11H,1-2H3
InChIKeyVXPBYVGXCVDFLZ-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.27
Rot. Bonds3

About 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole

5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 10362365) has the molecular formula C18H15F3N2O2S and a molecular weight of 380.39 g/mol. Its IUPAC name is 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID10362365
Molecular FormulaC18H15F3N2O2S
Molecular Weight380.39 g/mol
Exact Mass380.08
IUPAC Name5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H15F3N2O2S/c1-12-3-5-13(6-4-12)16-11-17(18(19,20)21)22-23(16)14-7-9-15(10-8-14)26(2,24)25/h3-11H,1-2H3
InChIKeyVXPBYVGXCVDFLZ-UHFFFAOYSA-N
XLogP4.27
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (CID 10362365) is 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is VXPBYVGXCVDFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S/c1-12-3-5-13(6-4-12)16-11-17(18(19,20)21)22-23(16)14-7-9-15(10-8-14)26(2,24)25/h3-11H,1-2H3.
What are the key properties of 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 380.39 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 10362365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).