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

C11H9F3N2O2S — CID 23367291

IUPAC3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C11H9F3N2O2S/c1-19(17,18)8-4-2-7(3-5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
InChIKeyUSBPADFMZMLBBD-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.50
Rot. Bonds2

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

3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 23367291) has the molecular formula C11H9F3N2O2S and a molecular weight of 290.27 g/mol. Its IUPAC name is 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
PubChem CID23367291
Molecular FormulaC11H9F3N2O2S
Molecular Weight290.27 g/mol
Exact Mass290.03
IUPAC Name3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1
InChIInChI=1S/C11H9F3N2O2S/c1-19(17,18)8-4-2-7(3-5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
InChIKeyUSBPADFMZMLBBD-UHFFFAOYSA-N
XLogP2.50
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole (CID 23367291) is 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)[nH]n2)cc1.
What is the InChIKey of 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is USBPADFMZMLBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2S/c1-19(17,18)8-4-2-7(3-5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16).
What are the key properties of 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole?
3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 290.27 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 23367291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).