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

• ChemBase ID: 181812
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: c1(c(c([nH]n1)C)Oc1ccccc1)c1c(cc(cc1)OCCCC)O
• Canonical SMILES: CCCCOc1ccc(c(c1)O)c1n[nH]c(c1Oc1ccccc1)C
• InChI: InChI=1S/C20H22N2O3/c1-3-4-12-24-16-10-11-17(18(23)13-16)19-20(14(2)21-22-19)25-15-8-6-5-7-9-15/h5-11,13,23H,3-4,12H2,1-2H3,(H,21,22)
• InChIKey: YZUKQDRXMQASCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237722
• PubChem CID: 5547499

CALCULATED PROPERTIES

• Acid pKa: 8.259306
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8722334
• LogD (pH = 7.4): 4.8172207
• Log P: 4.8730164
• Molar Refractivity: 98.2178 cm^3
• Polarizability: 38.842667 Å^3
• Polar Surface Area: 67.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds