2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid

C21H19F4N3O5S — CID 54316485

IUPAC2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(OC)c(F)c2)c1C(F)(F)F
InChIInChI=1S/C21H19F4N3O5S/c1-3-15(20(29)30)28-19(21(23,24)25)17(12-6-9-16(33-2)14(22)10-12)18(27-28)11-4-7-13(8-5-11)34(26,31)32/h4-10,15H,3H2,1-2H3,(H,29,30)(H2,26,31,32)
InChIKeySOOGSHRKQGNUBX-UHFFFAOYSA-N
MW501.46 g/mol
LogP4.07
Rot. Bonds7

About 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid

2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid (PubChem CID 54316485) has the molecular formula C21H19F4N3O5S and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid
PubChem CID54316485
Molecular FormulaC21H19F4N3O5S
Molecular Weight501.46 g/mol
Exact Mass501.10
IUPAC Name2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid
SMILESCCC(C(=O)O)n1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(OC)c(F)c2)c1C(F)(F)F
InChIInChI=1S/C21H19F4N3O5S/c1-3-15(20(29)30)28-19(21(23,24)25)17(12-6-9-16(33-2)14(22)10-12)18(27-28)11-4-7-13(8-5-11)34(26,31)32/h4-10,15H,3H2,1-2H3,(H,29,30)(H2,26,31,32)
InChIKeySOOGSHRKQGNUBX-UHFFFAOYSA-N
XLogP4.07
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The IUPAC name of 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid (CID 54316485) is 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The canonical SMILES for 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid is CCC(C(=O)O)n1nc(-c2ccc(S(N)(=O)=O)cc2)c(-c2ccc(OC)c(F)c2)c1C(F)(F)F.
What is the InChIKey of 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
The InChIKey is SOOGSHRKQGNUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O5S/c1-3-15(20(29)30)28-19(21(23,24)25)17(12-6-9-16(33-2)14(22)10-12)18(27-28)11-4-7-13(8-5-11)34(26,31)32/h4-10,15H,3H2,1-2H3,(H,29,30)(H2,26,31,32).
What are the key properties of 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid?
2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid has a molecular weight of 501.46 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-methoxyphenyl)-3-(4-sulfamoylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]butanoic acid is sourced from PubChem (CID 54316485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).