3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole

C23H15F5N2O2S — CID 118855480

IUPAC3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)c(F)c3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H15F5N2O2S/c1-33(31,32)18-9-7-17(8-10-18)30-22(14-2-5-16(6-3-14)23(26,27)28)13-21(29-30)15-4-11-19(24)20(25)12-15/h2-13H,1H3
InChIKeyYDZKDEJSFFIMBG-UHFFFAOYSA-N
MW478.44 g/mol
LogP5.91
Rot. Bonds4

About 3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole

3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole (PubChem CID 118855480) has the molecular formula C23H15F5N2O2S and a molecular weight of 478.44 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
PubChem CID118855480
Molecular FormulaC23H15F5N2O2S
Molecular Weight478.44 g/mol
Exact Mass478.08
IUPAC Name3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)c(F)c3)cc2-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H15F5N2O2S/c1-33(31,32)18-9-7-17(8-10-18)30-22(14-2-5-16(6-3-14)23(26,27)28)13-21(29-30)15-4-11-19(24)20(25)12-15/h2-13H,1H3
InChIKeyYDZKDEJSFFIMBG-UHFFFAOYSA-N
XLogP5.91
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole (CID 118855480) is 3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole is CS(=O)(=O)c1ccc(-n2nc(-c3ccc(F)c(F)c3)cc2-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is YDZKDEJSFFIMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N2O2S/c1-33(31,32)18-9-7-17(8-10-18)30-22(14-2-5-16(6-3-14)23(26,27)28)13-21(29-30)15-4-11-19(24)20(25)12-15/h2-13H,1H3.
What are the key properties of 3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 478.44 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 118855480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).