4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide

C18H12F7N3O2S — CID 10115917

IUPAC4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
SMILESCc1cc(-n2nc(C(F)F)cc2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1C(F)(F)F
InChIInChI=1S/C18H12F7N3O2S/c1-8-4-10(2-3-11(8)18(23,24)25)28-15(7-14(27-28)17(21)22)9-5-12(19)16(13(20)6-9)31(26,29)30/h2-7,17H,1H3,(H2,26,29,30)
InChIKeyZCZVDBFHUMZGRF-UHFFFAOYSA-N
MW467.37 g/mol
LogP4.73
Rot. Bonds4

About 4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide

4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide (PubChem CID 10115917) has the molecular formula C18H12F7N3O2S and a molecular weight of 467.37 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
PubChem CID10115917
Molecular FormulaC18H12F7N3O2S
Molecular Weight467.37 g/mol
Exact Mass467.05
IUPAC Name4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide
SMILESCc1cc(-n2nc(C(F)F)cc2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1C(F)(F)F
InChIInChI=1S/C18H12F7N3O2S/c1-8-4-10(2-3-11(8)18(23,24)25)28-15(7-14(27-28)17(21)22)9-5-12(19)16(13(20)6-9)31(26,29)30/h2-7,17H,1H3,(H2,26,29,30)
InChIKeyZCZVDBFHUMZGRF-UHFFFAOYSA-N
XLogP4.73
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of 4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide (CID 10115917) is 4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for 4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for 4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide is Cc1cc(-n2nc(C(F)F)cc2-c2cc(F)c(S(N)(=O)=O)c(F)c2)ccc1C(F)(F)F.
What is the InChIKey of 4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide?
The InChIKey is ZCZVDBFHUMZGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F7N3O2S/c1-8-4-10(2-3-11(8)18(23,24)25)28-15(7-14(27-28)17(21)22)9-5-12(19)16(13(20)6-9)31(26,29)30/h2-7,17H,1H3,(H2,26,29,30).
What are the key properties of 4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide?
4-[3-(difluoromethyl)-1-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide has a molecular weight of 467.37 g/mol, XLogP of 4.73, 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-[3-methyl-4-(trifluoromethyl)phenyl]pyrazol-5-yl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 10115917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).