5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole

C22H17F3N2O3S — CID 22316649

IUPAC5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1cc(-c2ccco2)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H17F3N2O3S/c1-14-12-15(20-4-3-11-30-20)5-10-18(14)19-13-21(22(23,24)25)26-27(19)16-6-8-17(9-7-16)31(2,28)29/h3-13H,1-2H3
InChIKeyZBOGAIVMCBZVHD-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.53
Rot. Bonds4

About 5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole

5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 22316649) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is 5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID22316649
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCc1cc(-c2ccco2)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H17F3N2O3S/c1-14-12-15(20-4-3-11-30-20)5-10-18(14)19-13-21(22(23,24)25)26-27(19)16-6-8-17(9-7-16)31(2,28)29/h3-13H,1-2H3
InChIKeyZBOGAIVMCBZVHD-UHFFFAOYSA-N
XLogP5.53
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (CID 22316649) is 5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is Cc1cc(-c2ccco2)ccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is ZBOGAIVMCBZVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-14-12-15(20-4-3-11-30-20)5-10-18(14)19-13-21(22(23,24)25)26-27(19)16-6-8-17(9-7-16)31(2,28)29/h3-13H,1-2H3.
What are the key properties of 5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 446.45 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(furan-2-yl)-2-methylphenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 22316649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).