4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide

C21H18F5N3O2S — CID 173275789

IUPAC4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
SMILESCC=Cn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(C)cc2)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C21H18F5N3O2S/c1-3-12-29-19(20(22,23)21(24,25)26)17(14-6-4-13(2)5-7-14)18(28-29)15-8-10-16(11-9-15)32(27,30)31/h3-12H,1-2H3,(H2,27,30,31)
InChIKeyASBKLVPZTXPMCS-UHFFFAOYSA-N
MW471.45 g/mol
LogP5.32
Rot. Bonds5

About 4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide

4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide (PubChem CID 173275789) has the molecular formula C21H18F5N3O2S and a molecular weight of 471.45 g/mol. Its IUPAC name is 4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
PubChem CID173275789
Molecular FormulaC21H18F5N3O2S
Molecular Weight471.45 g/mol
Exact Mass471.10
IUPAC Name4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
SMILESCC=Cn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(C)cc2)c1C(F)(F)C(F)(F)F
InChIInChI=1S/C21H18F5N3O2S/c1-3-12-29-19(20(22,23)21(24,25)26)17(14-6-4-13(2)5-7-14)18(28-29)15-8-10-16(11-9-15)32(27,30)31/h3-12H,1-2H3,(H2,27,30,31)
InChIKeyASBKLVPZTXPMCS-UHFFFAOYSA-N
XLogP5.32
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
CID 173313868
4-[1-methyl-4-(4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355442
4-[4-(4-chlorophenyl)-5-(hydroxymethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
CID 70187985
2-[4-(4-chlorophenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67645439
2-[4-(4-methoxyphenyl)-1-prop-1-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 67647129
4-[5-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 169097295
4-[5-(difluoromethyl)-1-ethyl-4-(4-methylphenyl)pyrazol-3-yl]benzenesulfonamide
CID 19355591
1-benzyl-4-(4-methylphenyl)-N-phenyl-3-(4-sulfamoylphenyl)pyrazole-5-carboxamide
CID 19355610
4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole
CID 19355192
4-(4-phenyl-1-prop-1-enylpyrazol-3-yl)benzenesulfonamide
CID 70188034
4-[1-ethyl-4-(3-fluoro-4-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
CID 19355919
bis(4-methylbenzenesulfonamide);selane
CID 173300479

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide (CID 173275789) is 4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide is CC=Cn1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(C)cc2)c1C(F)(F)C(F)(F)F.
What is the InChIKey of 4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide?
The InChIKey is ASBKLVPZTXPMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O2S/c1-3-12-29-19(20(22,23)21(24,25)26)17(14-6-4-13(2)5-7-14)18(28-29)15-8-10-16(11-9-15)32(27,30)31/h3-12H,1-2H3,(H2,27,30,31).
What are the key properties of 4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide?
4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 471.45 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 173275789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).