4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide

C22H18F3N3O3S — CID 136961751

IUPAC4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H18F3N3O3S/c23-22(24,25)16-5-1-15(2-6-16)21-13-20(14-3-9-18(29)10-4-14)27-28(21)17-7-11-19(12-8-17)32(26,30)31/h1-12,21,29H,13H2,(H2,26,30,31)
InChIKeyMUPAZGNPOUJLJH-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.41
Rot. Bonds4

About 4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide

4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide (PubChem CID 136961751) has the molecular formula C22H18F3N3O3S and a molecular weight of 461.47 g/mol. Its IUPAC name is 4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
PubChem CID136961751
Molecular FormulaC22H18F3N3O3S
Molecular Weight461.47 g/mol
Exact Mass461.10
IUPAC Name4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H18F3N3O3S/c23-22(24,25)16-5-1-15(2-6-16)21-13-20(14-3-9-18(29)10-4-14)27-28(21)17-7-11-19(12-8-17)32(26,30)31/h1-12,21,29H,13H2,(H2,26,30,31)
InChIKeyMUPAZGNPOUJLJH-UHFFFAOYSA-N
XLogP4.41
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide (CID 136961751) is 4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
The InChIKey is MUPAZGNPOUJLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S/c23-22(24,25)16-5-1-15(2-6-16)21-13-20(14-3-9-18(29)10-4-14)27-28(21)17-7-11-19(12-8-17)32(26,30)31/h1-12,21,29H,13H2,(H2,26,30,31).
What are the key properties of 4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide?
4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide has a molecular weight of 461.47 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-hydroxyphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 136961751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).