4-[1,3-bis(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-yl]phenol

• ChemBase ID: 156047
• Molecular Formular: C24H22N2O3
• Molecular Mass: 386.44308
• Monoisotopic Mass: 386.16304257
• SMILES: CCCc1c(nn(c1c1ccc(cc1)O)c1ccc(cc1)O)c1ccc(cc1)O
• Canonical SMILES: CCCc1c(nn(c1c1ccc(cc1)O)c1ccc(cc1)O)c1ccc(cc1)O
• InChI: InChI=1S/C24H22N2O3/c1-2-3-22-23(16-4-10-19(27)11-5-16)25-26(18-8-14-21(29)15-9-18)24(22)17-6-12-20(28)13-7-17/h4-15,27-29H,2-3H2,1H3
• InChIKey: IOTXSIGGFRQYKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1,3-bis(4-hydroxyphenyl)-4-propyl-1H-pyrazol-5-yl]phenol
• IUPAC Traditional name: 4-[2,5-bis(4-hydroxyphenyl)-4-propylpyrazol-3-yl]phenol
• Synonyms: PPT; 1,3,5-Tris(4-hydroxyphenyl)-4-propyl-1H-pyrazole

Database IDs

• CAS Number: 263717-53-9
• MDL Number: MFCD03453628
• PubChem SID: 162250185; 24278470
• PubChem CID: 6095481

CALCULATED PROPERTIES

• Acid pKa: 9.269669
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 6.151103
• LogD (pH = 7.4): 6.1454244
• Log P: 6.1512294
• Molar Refractivity: 114.3835 cm^3
• Polarizability: 46.65172 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMSO: soluble20 mg/mL; H2O: insoluble
• Apperance: white to tan powder

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... ESR1(2099)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C24H22N2O3

DETAILS

Sigma Aldrich - H6036

Biochem/physiol Actions
PPT is a specific estrogen receptor α (ERα) agonist.