methyl 4-{[3-(2-hydroxy-4-methoxyphenyl)-1H-pyrazol-4-yl]oxy}benzoate

• ChemBase ID: 184437
• Molecular Formular: C18H16N2O5
• Molecular Mass: 340.33004
• Monoisotopic Mass: 340.10592162
• SMILES: c1(c(c[nH]n1)Oc1ccc(C(=O)OC)cc1)c1c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)c1n[nH]cc1Oc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C18H16N2O5/c1-23-13-7-8-14(15(21)9-13)17-16(10-19-20-17)25-12-5-3-11(4-6-12)18(22)24-2/h3-10,21H,1-2H3,(H,19,20)
• InChIKey: DNROKXBEUNUVPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[3-(2-hydroxy-4-methoxyphenyl)-1H-pyrazol-4-yl]oxy}benzoate
• IUPAC Traditional name: methyl 4-{[3-(2-hydroxy-4-methoxyphenyl)-1H-pyrazol-4-yl]oxy}benzoate

Database IDs

• PubChem SID: 164240347
• PubChem CID: 5795595

CALCULATED PROPERTIES

• Acid pKa: 8.259288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3522725
• LogD (pH = 7.4): 3.2972357
• Log P: 3.353033
• Molar Refractivity: 91.2198 cm^3
• Polarizability: 35.960144 Å^3
• Polar Surface Area: 93.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds