N-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

C20H17F4N3O2S — CID 67645164

IUPACN-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESC=CCn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(C)c(F)c2)c1C(F)(F)F
InChIInChI=1S/C20H17F4N3O2S/c1-3-11-27-18(20(22,23)24)17(14-10-9-13(2)16(21)12-14)19(25-27)26-30(28,29)15-7-5-4-6-8-15/h3-10,12H,1,11H2,2H3,(H,25,26)
InChIKeyGVCUBJHVRZDKOG-UHFFFAOYSA-N
MW439.43 g/mol
LogP5.00
Rot. Bonds6

About N-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide

N-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (PubChem CID 67645164) has the molecular formula C20H17F4N3O2S and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
PubChem CID67645164
Molecular FormulaC20H17F4N3O2S
Molecular Weight439.43 g/mol
Exact Mass439.10
IUPAC NameN-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide
SMILESC=CCn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(C)c(F)c2)c1C(F)(F)F
InChIInChI=1S/C20H17F4N3O2S/c1-3-11-27-18(20(22,23)24)17(14-10-9-13(2)16(21)12-14)19(25-27)26-30(28,29)15-7-5-4-6-8-15/h3-10,12H,1,11H2,2H3,(H,25,26)
InChIKeyGVCUBJHVRZDKOG-UHFFFAOYSA-N
XLogP5.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The IUPAC name of N-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide (CID 67645164) is N-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for N-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for N-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is C=CCn1nc(NS(=O)(=O)c2ccccc2)c(-c2ccc(C)c(F)c2)c1C(F)(F)F.
What is the InChIKey of N-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
The InChIKey is GVCUBJHVRZDKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F4N3O2S/c1-3-11-27-18(20(22,23)24)17(14-10-9-13(2)16(21)12-14)19(25-27)26-30(28,29)15-7-5-4-6-8-15/h3-10,12H,1,11H2,2H3,(H,25,26).
What are the key properties of N-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide?
N-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide has a molecular weight of 439.43 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-fluoro-4-methylphenyl)-1-prop-2-enyl-5-(trifluoromethyl)pyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67645164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).