4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

• ChemBase ID: 5974
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: [nH]1nc(c(c1C)c1ccc(cc1)OC)c1c(cc(cc1)O)O
• Canonical SMILES: COc1ccc(cc1)c1c(C)[nH]nc1c1ccc(cc1O)O
• InChI: InChI=1S/C17H16N2O3/c1-10-16(11-3-6-13(22-2)7-4-11)17(19-18-10)14-8-5-12(20)9-15(14)21/h3-9,20-21H,1-2H3,(H,18,19)
• InChIKey: GSBFARPNIZUMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
• IUPAC Traditional name: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
• Synonyms: 4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol

Database IDs

• PubChem SID: 160969399; 99444827
• PubChem CID: 5403427

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.415368
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.3918087
• LogD (pH = 7.4): 3.35263
• Log P: 3.3924904
• Molar Refractivity: 85.2205 cm^3
• Polarizability: 34.556522 Å^3
• Polar Surface Area: 78.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.35
• LOG S: -3.37
• Solubility (Water): 1.27e-01 g/l

DETAILS

DrugBank - DB08356

Drug information: experimental