4-ethyl-6-[4-(4-methoxyphenyl)-1H-pyrazol-3-yl]benzene-1,3-diol

• ChemBase ID: 182139
• Molecular Formular: C18H18N2O3
• Molecular Mass: 310.34712
• Monoisotopic Mass: 310.13174245
• SMILES: c1(c2c(cc(c(c2)CC)O)O)c(c[nH]n1)c1ccc(cc1)OC
• Canonical SMILES: CCc1cc(c(cc1O)O)c1n[nH]cc1c1ccc(cc1)OC
• InChI: InChI=1S/C18H18N2O3/c1-3-11-8-14(17(22)9-16(11)21)18-15(10-19-20-18)12-4-6-13(23-2)7-5-12/h4-10,21-22H,3H2,1-2H3,(H,19,20)
• InChIKey: FZEBHPGETBDBRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-6-[4-(4-methoxyphenyl)-1H-pyrazol-3-yl]benzene-1,3-diol
• IUPAC Traditional name: 4-ethyl-6-[4-(4-methoxyphenyl)-1H-pyrazol-3-yl]benzene-1,3-diol

Database IDs

• PubChem SID: 164238049
• PubChem CID: 16395368

CALCULATED PROPERTIES

• Acid pKa: 8.760365
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 4.150627
• LogD (pH = 7.4): 4.1324663
• Log P: 4.150919
• Molar Refractivity: 89.713 cm^3
• Polarizability: 36.405376 Å^3
• Polar Surface Area: 78.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds