methyl 3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylate

• ChemBase ID: 114968
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1(cc(n[nH]1)c1cc(c(cc1)O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]nc(c1)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C12H12N2O4/c1-17-11-5-7(3-4-10(11)15)8-6-9(14-13-8)12(16)18-2/h3-6,15H,1-2H3,(H,13,14)
• InChIKey: FFUXHZJOLATRHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 5-(4-hydroxy-3-methoxyphenyl)-2H-pyrazole-3-carboxylate
• Synonyms: methyl 3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD16652799
• PubChem SID: 162101107
• PubChem CID: 45496306

CALCULATED PROPERTIES

• Acid pKa: 8.529638
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7723426
• LogD (pH = 7.4): 1.7421868
• Log P: 1.772747
• Molar Refractivity: 64.8565 cm^3
• Polarizability: 25.648499 Å^3
• Polar Surface Area: 84.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.045

Product Information

• Purity: 95+%