4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid

C17H12F3N3O4S — CID 10047220

IUPAC4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)28(21,26)27/h1-9H,(H,24,25)(H2,21,26,27)
InChIKeyWTHNOVFEXONZMI-UHFFFAOYSA-N
MW411.36 g/mol
LogP2.90
Rot. Bonds4

About 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid

4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid (PubChem CID 10047220) has the molecular formula C17H12F3N3O4S and a molecular weight of 411.36 g/mol. Its IUPAC name is 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid
PubChem CID10047220
Molecular FormulaC17H12F3N3O4S
Molecular Weight411.36 g/mol
Exact Mass411.05
IUPAC Name4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid
SMILESNS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)28(21,26)27/h1-9H,(H,24,25)(H2,21,26,27)
InChIKeyWTHNOVFEXONZMI-UHFFFAOYSA-N
XLogP2.90
TPSA115.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid (CID 10047220) is 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid is NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid?
The InChIKey is WTHNOVFEXONZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S/c18-17(19,20)15-9-14(10-1-3-11(4-2-10)16(24)25)23(22-15)12-5-7-13(8-6-12)28(21,26)27/h1-9H,(H,24,25)(H2,21,26,27).
What are the key properties of 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid?
4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid has a molecular weight of 411.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 10047220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).