4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide

C17H14F3N4O3S+ — CID 22734499

IUPAC4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide
SMILESNC(=O)c1ccc([N+]2(c3ccc(S(N)(=O)=O)cc3)C=CC(C(F)(F)F)=N2)cc1
InChIInChI=1S/C17H13F3N4O3S/c18-17(19,20)15-9-10-24(23-15,12-3-1-11(2-4-12)16(21)25)13-5-7-14(8-6-13)28(22,26)27/h1-10H,(H3-,21,22,25,26,27)/p+1
InChIKeyCUMHVOBQFZNLPG-UHFFFAOYSA-O
MW411.39 g/mol
LogP2.52
Rot. Bonds4

About 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide

4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide (PubChem CID 22734499) has the molecular formula C17H14F3N4O3S+ and a molecular weight of 411.39 g/mol. Its IUPAC name is 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide.

Molecular Properties

Compound Name4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide
PubChem CID22734499
Molecular FormulaC17H14F3N4O3S+
Molecular Weight411.39 g/mol
Exact Mass411.07
IUPAC Name4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide
SMILESNC(=O)c1ccc([N+]2(c3ccc(S(N)(=O)=O)cc3)C=CC(C(F)(F)F)=N2)cc1
InChIInChI=1S/C17H13F3N4O3S/c18-17(19,20)15-9-10-24(23-15,12-3-1-11(2-4-12)16(21)25)13-5-7-14(8-6-13)28(22,26)27/h1-10H,(H3-,21,22,25,26,27)/p+1
InChIKeyCUMHVOBQFZNLPG-UHFFFAOYSA-O
XLogP2.52
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide?
The IUPAC name of 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide (CID 22734499) is 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide.
What is the SMILES notation for 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide?
The canonical SMILES for 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide is NC(=O)c1ccc([N+]2(c3ccc(S(N)(=O)=O)cc3)C=CC(C(F)(F)F)=N2)cc1.
What is the InChIKey of 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide?
The InChIKey is CUMHVOBQFZNLPG-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13F3N4O3S/c18-17(19,20)15-9-10-24(23-15,12-3-1-11(2-4-12)16(21)25)13-5-7-14(8-6-13)28(22,26)27/h1-10H,(H3-,21,22,25,26,27)/p+1.
What are the key properties of 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide?
4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide has a molecular weight of 411.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-1-ium-1-yl]benzamide is sourced from PubChem (CID 22734499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).