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

C18H12F4N4O2S — CID 22747432

IUPAC4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide
SMILESCc1ccc(-n2nc(C(F)F)cc2-c2cc(F)c(S(N)(=O)=O)cc2F)cc1C#N
InChIInChI=1S/C18H12F4N4O2S/c1-9-2-3-11(4-10(9)8-23)26-16(7-15(25-26)18(21)22)12-5-14(20)17(6-13(12)19)29(24,27)28/h2-7,18H,1H3,(H2,24,27,28)
InChIKeyAIQMIDJHJPPMQO-UHFFFAOYSA-N
MW424.38 g/mol
LogP3.58
Rot. Bonds4

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

4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide (PubChem CID 22747432) has the molecular formula C18H12F4N4O2S and a molecular weight of 424.38 g/mol. Its IUPAC name is 4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide
PubChem CID22747432
Molecular FormulaC18H12F4N4O2S
Molecular Weight424.38 g/mol
Exact Mass424.06
IUPAC Name4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide
SMILESCc1ccc(-n2nc(C(F)F)cc2-c2cc(F)c(S(N)(=O)=O)cc2F)cc1C#N
InChIInChI=1S/C18H12F4N4O2S/c1-9-2-3-11(4-10(9)8-23)26-16(7-15(25-26)18(21)22)12-5-14(20)17(6-13(12)19)29(24,27)28/h2-7,18H,1H3,(H2,24,27,28)
InChIKeyAIQMIDJHJPPMQO-UHFFFAOYSA-N
XLogP3.58
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide
CID 22747330
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
2-[3-(difluoromethyl)-1-(4-fluorophenyl)pyrazol-5-yl]benzenesulfonamide
CID 67662509
4-[3-(difluoromethyl)-5-(2-methylsulfanylphenyl)pyrazol-1-yl]benzenesulfonamide
CID 67743721
1-(3-bromo-4-methylphenyl)-3-(difluoromethyl)-5-(3,5-difluoro-4-methylsulfonylphenyl)pyrazole
CID 22745597
4-[4-(3-cyano-4-methylphenyl)-5-oxo-2H-furan-3-yl]-2,5-difluorobenzenesulfonamide
CID 22745839
4-[3-(difluoromethyl)-1-(3,4-difluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
CID 22745434
4-[3-(3-cyano-4-methylphenyl)-5-(hydroxymethyl)-1,2-oxazol-4-yl]-2,5-difluorobenzenesulfonamide
CID 22745914
4-[3-(difluoromethyl)-5-(2-methylfuran-3-yl)pyrazol-1-yl]benzenesulfonamide
CID 141009783
3-(difluoromethyl)-1-(4-fluoro-3-methylphenyl)-5-(4-methylsulfonylphenyl)pyrazole
CID 18355439
4-[3-(difluoromethyl)-1-(4-fluorophenyl)pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
CID 22745685

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of 4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide (CID 22747432) is 4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for 4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide is Cc1ccc(-n2nc(C(F)F)cc2-c2cc(F)c(S(N)(=O)=O)cc2F)cc1C#N.
What is the InChIKey of 4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide?
The InChIKey is AIQMIDJHJPPMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4O2S/c1-9-2-3-11(4-10(9)8-23)26-16(7-15(25-26)18(21)22)12-5-14(20)17(6-13(12)19)29(24,27)28/h2-7,18H,1H3,(H2,24,27,28).
What are the key properties of 4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide?
4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide has a molecular weight of 424.38 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-cyano-4-methylphenyl)-3-(difluoromethyl)pyrazol-5-yl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 22747432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).