[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate

C23H17F3N2O4S — CID 3419088

IUPAC[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc(-n2nc(-c3ccccc3)cc2OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H17F3N2O4S/c1-31-19-12-10-18(11-13-19)28-22(15-21(27-28)16-6-3-2-4-7-16)32-33(29,30)20-9-5-8-17(14-20)23(24,25)26/h2-15H,1H3
InChIKeyVFUNWXAKARLFIH-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.33
Rot. Bonds6

About [1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate

[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate (PubChem CID 3419088) has the molecular formula C23H17F3N2O4S and a molecular weight of 474.46 g/mol. Its IUPAC name is [1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate.

Molecular Properties

Compound Name[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate
PubChem CID3419088
Molecular FormulaC23H17F3N2O4S
Molecular Weight474.46 g/mol
Exact Mass474.09
IUPAC Name[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate
SMILESCOc1ccc(-n2nc(-c3ccccc3)cc2OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H17F3N2O4S/c1-31-19-12-10-18(11-13-19)28-22(15-21(27-28)16-6-3-2-4-7-16)32-33(29,30)20-9-5-8-17(14-20)23(24,25)26/h2-15H,1H3
InChIKeyVFUNWXAKARLFIH-UHFFFAOYSA-N
XLogP5.33
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1,3-diphenylpyrazol-5-yl) naphthalene-2-sulfonate
CID 42726775
3-(4-methoxyphenyl)-5-phenyl-1-[3-(trifluoromethyl)phenyl]pyrazole
CID 16751865
[1-(2,3-dimethylphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzenesulfonate
CID 42726871
2-(4-methoxyphenyl)-5-methyl-4-[2-[3-(trifluoromethyl)phenyl]sulfonylethyl]-1,2,4-triazol-3-one
CID 46855878
[1-(4-chlorophenyl)-3-phenylpyrazol-5-yl] naphthalene-1-sulfonate
CID 42726926
N-[2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 41241369
3-(4-methoxyphenyl)-1-phenyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 42660586
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 4-methoxybenzoate
CID 1061728
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-methoxybenzoate
CID 1061733
(1-methylbenzimidazol-5-yl) 3-(trifluoromethyl)benzenesulfonate
CID 90538358
3-(4-fluorophenyl)-1-(4-methoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-5-carboxamide
CID 4027590
4-[5-amino-3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 44763242

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate?
The IUPAC name of [1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate (CID 3419088) is [1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate.
What is the SMILES notation for [1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate?
The canonical SMILES for [1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate is COc1ccc(-n2nc(-c3ccccc3)cc2OS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of [1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate?
The InChIKey is VFUNWXAKARLFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4S/c1-31-19-12-10-18(11-13-19)28-22(15-21(27-28)16-6-3-2-4-7-16)32-33(29,30)20-9-5-8-17(14-20)23(24,25)26/h2-15H,1H3.
What are the key properties of [1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate?
[1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate has a molecular weight of 474.46 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxyphenyl)-3-phenylpyrazol-5-yl] 3-(trifluoromethyl)benzenesulfonate is sourced from PubChem (CID 3419088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).