3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole

C18H13F5N2O2S — CID 22745819

IUPAC3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole
SMILESCc1ccc(-n2nc(C(F)F)cc2-c2cc(F)c(S(C)(=O)=O)cc2F)cc1F
InChIInChI=1S/C18H13F5N2O2S/c1-9-3-4-10(5-12(9)19)25-16(8-15(24-25)18(22)23)11-6-14(21)17(7-13(11)20)28(2,26)27/h3-8,18H,1-2H3
InChIKeyWPGUIZADHPFSPO-UHFFFAOYSA-N
MW416.37 g/mol
LogP4.61
Rot. Bonds4

About 3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole

3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole (PubChem CID 22745819) has the molecular formula C18H13F5N2O2S and a molecular weight of 416.37 g/mol. Its IUPAC name is 3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole.

Molecular Properties

Compound Name3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole
PubChem CID22745819
Molecular FormulaC18H13F5N2O2S
Molecular Weight416.37 g/mol
Exact Mass416.06
IUPAC Name3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole
SMILESCc1ccc(-n2nc(C(F)F)cc2-c2cc(F)c(S(C)(=O)=O)cc2F)cc1F
InChIInChI=1S/C18H13F5N2O2S/c1-9-3-4-10(5-12(9)19)25-16(8-15(24-25)18(22)23)11-6-14(21)17(7-13(11)20)28(2,26)27/h3-8,18H,1-2H3
InChIKeyWPGUIZADHPFSPO-UHFFFAOYSA-N
XLogP4.61
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.37
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole?
The IUPAC name of 3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole (CID 22745819) is 3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole.
What is the SMILES notation for 3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole?
The canonical SMILES for 3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole is Cc1ccc(-n2nc(C(F)F)cc2-c2cc(F)c(S(C)(=O)=O)cc2F)cc1F.
What is the InChIKey of 3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole?
The InChIKey is WPGUIZADHPFSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N2O2S/c1-9-3-4-10(5-12(9)19)25-16(8-15(24-25)18(22)23)11-6-14(21)17(7-13(11)20)28(2,26)27/h3-8,18H,1-2H3.
What are the key properties of 3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole?
3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole has a molecular weight of 416.37 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole is sourced from PubChem (CID 22745819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).