4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide

C25H19F6N3O3S — CID 19355559

IUPAC4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(Cc3ccccc3)c2C(F)(F)C(F)(F)F)cc1F
InChIInChI=1S/C25H19F6N3O3S/c1-37-20-12-9-17(13-19(20)26)21-22(16-7-10-18(11-8-16)38(32,35)36)33-34(14-15-5-3-2-4-6-15)23(21)24(27,28)25(29,30)31/h2-13H,14H2,1H3,(H2,32,35,36)
InChIKeyFEHYTKJZBAYHLI-UHFFFAOYSA-N
MW555.50 g/mol
LogP5.71
Rot. Bonds7

About 4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide

4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 19355559) has the molecular formula C25H19F6N3O3S and a molecular weight of 555.50 g/mol. Its IUPAC name is 4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID19355559
Molecular FormulaC25H19F6N3O3S
Molecular Weight555.50 g/mol
Exact Mass555.11
IUPAC Name4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(Cc3ccccc3)c2C(F)(F)C(F)(F)F)cc1F
InChIInChI=1S/C25H19F6N3O3S/c1-37-20-12-9-17(13-19(20)26)21-22(16-7-10-18(11-8-16)38(32,35)36)33-34(14-15-5-3-2-4-6-15)23(21)24(27,28)25(29,30)31/h2-13H,14H2,1H3,(H2,32,35,36)
InChIKeyFEHYTKJZBAYHLI-UHFFFAOYSA-N
XLogP5.71
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.50
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide (CID 19355559) is 4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide is COc1ccc(-c2c(-c3ccc(S(N)(=O)=O)cc3)nn(Cc3ccccc3)c2C(F)(F)C(F)(F)F)cc1F.
What is the InChIKey of 4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is FEHYTKJZBAYHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F6N3O3S/c1-37-20-12-9-17(13-19(20)26)21-22(16-7-10-18(11-8-16)38(32,35)36)33-34(14-15-5-3-2-4-6-15)23(21)24(27,28)25(29,30)31/h2-13H,14H2,1H3,(H2,32,35,36).
What are the key properties of 4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide?
4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 555.50 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-4-(3-fluoro-4-methoxyphenyl)-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 19355559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).