5-methoxy-2-(5-methyl-4-phenoxy-1H-pyrazol-3-yl)phenol

• ChemBase ID: 181015
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: c1(c(c([nH]n1)C)Oc1ccccc1)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1n[nH]c(c1Oc1ccccc1)C
• InChI: InChI=1S/C17H16N2O3/c1-11-17(22-12-6-4-3-5-7-12)16(19-18-11)14-9-8-13(21-2)10-15(14)20/h3-10,20H,1-2H3,(H,18,19)
• InChIKey: MRUVKUTZLJLBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-(5-methyl-4-phenoxy-1H-pyrazol-3-yl)phenol
• IUPAC Traditional name: 5-methoxy-2-(5-methyl-4-phenoxy-1H-pyrazol-3-yl)phenol

Database IDs

• PubChem SID: 164236925
• PubChem CID: 5733034

CALCULATED PROPERTIES

• Acid pKa: 8.263965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5483422
• LogD (pH = 7.4): 3.4938798
• Log P: 3.5491173
• Molar Refractivity: 84.3442 cm^3
• Polarizability: 33.308735 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds