[5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate

C21H20F3N3O4S — CID 71461641

IUPAC[5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate
SMILESCCC(=O)OCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)ccc1S(N)(=O)=O
InChIInChI=1S/C21H20F3N3O4S/c1-3-20(28)31-12-15-10-16(8-9-18(15)32(25,29)30)27-17(11-19(26-27)21(22,23)24)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H2,25,29,30)
InChIKeyWKJHSEBIIBEYLU-UHFFFAOYSA-N
MW467.47 g/mol
LogP3.97
Rot. Bonds6

About [5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate

[5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate (PubChem CID 71461641) has the molecular formula C21H20F3N3O4S and a molecular weight of 467.47 g/mol. Its IUPAC name is [5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate.

Molecular Properties

Compound Name[5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate
PubChem CID71461641
Molecular FormulaC21H20F3N3O4S
Molecular Weight467.47 g/mol
Exact Mass467.11
IUPAC Name[5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate
SMILESCCC(=O)OCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)ccc1S(N)(=O)=O
InChIInChI=1S/C21H20F3N3O4S/c1-3-20(28)31-12-15-10-16(8-9-18(15)32(25,29)30)27-17(11-19(26-27)21(22,23)24)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H2,25,29,30)
InChIKeyWKJHSEBIIBEYLU-UHFFFAOYSA-N
XLogP3.97
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate?
The IUPAC name of [5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate (CID 71461641) is [5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate.
What is the SMILES notation for [5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate?
The canonical SMILES for [5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate is CCC(=O)OCc1cc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)ccc1S(N)(=O)=O.
What is the InChIKey of [5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate?
The InChIKey is WKJHSEBIIBEYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O4S/c1-3-20(28)31-12-15-10-16(8-9-18(15)32(25,29)30)27-17(11-19(26-27)21(22,23)24)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H2,25,29,30).
What are the key properties of [5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate?
[5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate has a molecular weight of 467.47 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylphenyl]methyl propanoate is sourced from PubChem (CID 71461641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).