4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide

C20H20F3N3O2S — CID 58833234

IUPAC4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20F3N3O2S/c1-3-12-24-29(27,28)17-10-8-16(9-11-17)26-18(13-19(25-26)20(21,22)23)15-6-4-14(2)5-7-15/h4-11,13,24H,3,12H2,1-2H3
InChIKeyCOKVATLVLBVKOD-UHFFFAOYSA-N
MW423.46 g/mol
LogP4.55
Rot. Bonds6

About 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide

4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide (PubChem CID 58833234) has the molecular formula C20H20F3N3O2S and a molecular weight of 423.46 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide
PubChem CID58833234
Molecular FormulaC20H20F3N3O2S
Molecular Weight423.46 g/mol
Exact Mass423.12
IUPAC Name4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C20H20F3N3O2S/c1-3-12-24-29(27,28)17-10-8-16(9-11-17)26-18(13-19(25-26)20(21,22)23)15-6-4-14(2)5-7-15/h4-11,13,24H,3,12H2,1-2H3
InChIKeyCOKVATLVLBVKOD-UHFFFAOYSA-N
XLogP4.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide?
The IUPAC name of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide (CID 58833234) is 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide?
The canonical SMILES for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide?
The InChIKey is COKVATLVLBVKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2S/c1-3-12-24-29(27,28)17-10-8-16(9-11-17)26-18(13-19(25-26)20(21,22)23)15-6-4-14(2)5-7-15/h4-11,13,24H,3,12H2,1-2H3.
What are the key properties of 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide?
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide has a molecular weight of 423.46 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 58833234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).