4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide

C17H12F5N3O2S — CID 22747330

IUPAC4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide
SMILESCc1cc(-n2nc(C(F)F)cc2-c2cc(F)c(S(N)(=O)=O)cc2F)ccc1F
InChIInChI=1S/C17H12F5N3O2S/c1-8-4-9(2-3-11(8)18)25-15(7-14(24-25)17(21)22)10-5-13(20)16(6-12(10)19)28(23,26)27/h2-7,17H,1H3,(H2,23,26,27)
InChIKeyWTHJJZMNKOFSKD-UHFFFAOYSA-N
MW417.36 g/mol
LogP3.85
Rot. Bonds4

About 4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide

4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide (PubChem CID 22747330) has the molecular formula C17H12F5N3O2S and a molecular weight of 417.36 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide
PubChem CID22747330
Molecular FormulaC17H12F5N3O2S
Molecular Weight417.36 g/mol
Exact Mass417.06
IUPAC Name4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide
SMILESCc1cc(-n2nc(C(F)F)cc2-c2cc(F)c(S(N)(=O)=O)cc2F)ccc1F
InChIInChI=1S/C17H12F5N3O2S/c1-8-4-9(2-3-11(8)18)25-15(7-14(24-25)17(21)22)10-5-13(20)16(6-12(10)19)28(23,26)27/h2-7,17H,1H3,(H2,23,26,27)
InChIKeyWTHJJZMNKOFSKD-UHFFFAOYSA-N
XLogP3.85
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide
CID 22747432
3-(difluoromethyl)-5-(2,5-difluoro-4-methylsulfonylphenyl)-1-(3-fluoro-4-methylphenyl)pyrazole
CID 22745819
4-[1-(3,5-dibromophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide
CID 10230705
3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 18355439
2-[3-(difluoromethyl)-1-(4-fluorophenyl)pyrazol-5-yl]benzenesulfonamide
CID 67662509
3-(difluoromethyl)-1-(2,5-difluoro-4-methylsulfonylphenyl)-5-(4-fluoro-3-methylphenyl)pyrazole
CID 22746756
4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
CID 22745434
4-[3-(difluoromethyl)-5-(2-methylsulfanylphenyl)pyrazol-1-yl]benzenesulfonamide
CID 67743721
4-[3-(difluoromethyl)-5-(2-methylfuran-3-yl)pyrazol-1-yl]benzenesulfonamide
CID 141009783
4-[3-(difluoromethyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
CID 22745685
4-[1-(3,4-dichlorophenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
CID 22746209
1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole
CID 22745597

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of 4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide (CID 22747330) is 4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for 4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide is Cc1cc(-n2nc(C(F)F)cc2-c2cc(F)c(S(N)(=O)=O)cc2F)ccc1F.
What is the InChIKey of 4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide?
The InChIKey is WTHJJZMNKOFSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5N3O2S/c1-8-4-9(2-3-11(8)18)25-15(7-14(24-25)17(21)22)10-5-13(20)16(6-12(10)19)28(23,26)27/h2-7,17H,1H3,(H2,23,26,27).
What are the key properties of 4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide?
4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide has a molecular weight of 417.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 22747330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).