4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide

C17H16F3N3O4S — CID 122189266

IUPAC4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H16F3N3O4S/c1-27-13-6-2-11(3-7-13)15-10-16(24,17(18,19)20)23(22-15)12-4-8-14(9-5-12)28(21,25)26/h2-9,24H,10H2,1H3,(H2,21,25,26)
InChIKeyQIBWWMDCMRAUEX-UHFFFAOYSA-N
MW415.39 g/mol
LogP2.21
Rot. Bonds4

About 4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide

4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide (PubChem CID 122189266) has the molecular formula C17H16F3N3O4S and a molecular weight of 415.39 g/mol. Its IUPAC name is 4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide
PubChem CID122189266
Molecular FormulaC17H16F3N3O4S
Molecular Weight415.39 g/mol
Exact Mass415.08
IUPAC Name4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide
SMILESCOc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(O)(C(F)(F)F)C2)cc1
InChIInChI=1S/C17H16F3N3O4S/c1-27-13-6-2-11(3-7-13)15-10-16(24,17(18,19)20)23(22-15)12-4-8-14(9-5-12)28(21,25)26/h2-9,24H,10H2,1H3,(H2,21,25,26)
InChIKeyQIBWWMDCMRAUEX-UHFFFAOYSA-N
XLogP2.21
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_C(2)', 'substructure': 'N/A'}

Analyze 4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide (CID 122189266) is 4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide is COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(O)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide?
The InChIKey is QIBWWMDCMRAUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O4S/c1-27-13-6-2-11(3-7-13)15-10-16(24,17(18,19)20)23(22-15)12-4-8-14(9-5-12)28(21,25)26/h2-9,24H,10H2,1H3,(H2,21,25,26).
What are the key properties of 4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide?
4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide has a molecular weight of 415.39 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-hydroxy-3-(4-methoxyphenyl)-5-(trifluoromethyl)-4H-pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 122189266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).