4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol

C23H19F3N2O3S — CID 136961750

IUPAC4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol
SMILESCS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H19F3N2O3S/c1-32(30,31)20-12-8-18(9-13-20)28-22(16-2-6-17(7-3-16)23(24,25)26)14-21(27-28)15-4-10-19(29)11-5-15/h2-13,22,29H,14H2,1H3
InChIKeyOHTTWGMJYXCLSZ-UHFFFAOYSA-N
MW460.48 g/mol
LogP5.17
Rot. Bonds4

About 4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol

4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol (PubChem CID 136961750) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is 4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol.

Molecular Properties

Compound Name4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol
PubChem CID136961750
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Name4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol
SMILESCS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C23H19F3N2O3S/c1-32(30,31)20-12-8-18(9-13-20)28-22(16-2-6-17(7-3-16)23(24,25)26)14-21(27-28)15-4-10-19(29)11-5-15/h2-13,22,29H,14H2,1H3
InChIKeyOHTTWGMJYXCLSZ-UHFFFAOYSA-N
XLogP5.17
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 55.17
H-Bond Donors ≤ 51
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-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol?
The IUPAC name of 4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol (CID 136961750) is 4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol.
What is the SMILES notation for 4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol?
The canonical SMILES for 4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol is CS(=O)(=O)c1ccc(N2N=C(c3ccc(O)cc3)CC2c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol?
The InChIKey is OHTTWGMJYXCLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-32(30,31)20-12-8-18(9-13-20)28-22(16-2-6-17(7-3-16)23(24,25)26)14-21(27-28)15-4-10-19(29)11-5-15/h2-13,22,29H,14H2,1H3.
What are the key properties of 4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol?
4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol has a molecular weight of 460.48 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazol-5-yl]phenol is sourced from PubChem (CID 136961750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).