1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

C21H13F5N2O2S2 — CID 68656654

IUPAC1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(F)cc3F)s2)c1
InChIInChI=1S/C21H13F5N2O2S2/c1-32(29,30)14-4-2-3-12(9-14)18-7-8-19(31-18)17-11-20(21(24,25)26)27-28(17)16-6-5-13(22)10-15(16)23/h2-11H,1H3
InChIKeyWUNOVYQERXPMFB-UHFFFAOYSA-N
MW484.47 g/mol
LogP5.97
Rot. Bonds4

About 1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole

1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (PubChem CID 68656654) has the molecular formula C21H13F5N2O2S2 and a molecular weight of 484.47 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
PubChem CID68656654
Molecular FormulaC21H13F5N2O2S2
Molecular Weight484.47 g/mol
Exact Mass484.03
IUPAC Name1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole
SMILESCS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(F)cc3F)s2)c1
InChIInChI=1S/C21H13F5N2O2S2/c1-32(29,30)14-4-2-3-12(9-14)18-7-8-19(31-18)17-11-20(21(24,25)26)27-28(17)16-6-5-13(22)10-15(16)23/h2-11H,1H3
InChIKeyWUNOVYQERXPMFB-UHFFFAOYSA-N
XLogP5.97
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole (CID 68656654) is 1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccc(F)cc3F)s2)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
The InChIKey is WUNOVYQERXPMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N2O2S2/c1-32(29,30)14-4-2-3-12(9-14)18-7-8-19(31-18)17-11-20(21(24,25)26)27-28(17)16-6-5-13(22)10-15(16)23/h2-11H,1H3.
What are the key properties of 1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole?
1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole has a molecular weight of 484.47 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 68656654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).