4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C20H20F3N3O3S — CID 10181673

IUPAC4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-2-3-12-29-16-8-4-14(5-9-16)18-13-19(20(21,22)23)25-26(18)15-6-10-17(11-7-15)30(24,27)28/h4-11,13H,2-3,12H2,1H3,(H2,24,27,28)
InChIKeyBNPZLEPICKLOCP-UHFFFAOYSA-N
MW439.46 g/mol
LogP4.38
Rot. Bonds7

About 4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 10181673) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is 4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID10181673
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC Name4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCCCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-2-3-12-29-16-8-4-14(5-9-16)18-13-19(20(21,22)23)25-26(18)15-6-10-17(11-7-15)30(24,27)28/h4-11,13H,2-3,12H2,1H3,(H2,24,27,28)
InChIKeyBNPZLEPICKLOCP-UHFFFAOYSA-N
XLogP4.38
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 10181673) is 4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is CCCCOc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is BNPZLEPICKLOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-2-3-12-29-16-8-4-14(5-9-16)18-13-19(20(21,22)23)25-26(18)15-6-10-17(11-7-15)30(24,27)28/h4-11,13H,2-3,12H2,1H3,(H2,24,27,28).
What are the key properties of 4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 439.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-butoxyphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 10181673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).