4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole

C21H14F4N2O3S — CID 70096558

IUPAC4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3ccc(-c4ccco4)cc3F)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H14F4N2O3S/c1-31(28,29)15-7-5-14(6-8-15)27-12-17(20(26-27)21(23,24)25)16-9-4-13(11-18(16)22)19-3-2-10-30-19/h2-12H,1H3
InChIKeyLBIXUASOSWTPJG-UHFFFAOYSA-N
MW450.41 g/mol
LogP5.36
Rot. Bonds4

About 4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole

4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (PubChem CID 70096558) has the molecular formula C21H14F4N2O3S and a molecular weight of 450.41 g/mol. Its IUPAC name is 4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
PubChem CID70096558
Molecular FormulaC21H14F4N2O3S
Molecular Weight450.41 g/mol
Exact Mass450.07
IUPAC Name4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-n2cc(-c3ccc(-c4ccco4)cc3F)c(C(F)(F)F)n2)cc1
InChIInChI=1S/C21H14F4N2O3S/c1-31(28,29)15-7-5-14(6-8-15)27-12-17(20(26-27)21(23,24)25)16-9-4-13(11-18(16)22)19-3-2-10-30-19/h2-12H,1H3
InChIKeyLBIXUASOSWTPJG-UHFFFAOYSA-N
XLogP5.36
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole (CID 70096558) is 4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1ccc(-n2cc(-c3ccc(-c4ccco4)cc3F)c(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is LBIXUASOSWTPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N2O3S/c1-31(28,29)15-7-5-14(6-8-15)27-12-17(20(26-27)21(23,24)25)16-9-4-13(11-18(16)22)19-3-2-10-30-19/h2-12H,1H3.
What are the key properties of 4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole?
4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 450.41 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-(furan-2-yl)phenyl]-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 70096558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).