3-(4-hydroxy-3-methoxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 114957
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: c1(cc(n[nH]1)c1cc(c(cc1)O)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1O)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C11H10N2O4/c1-17-10-4-6(2-3-9(10)14)7-5-8(11(15)16)13-12-7/h2-5,14H,1H3,(H,12,13)(H,15,16)
• InChIKey: OPWHJFYYXXCQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13176403
• PubChem SID: 162101106
• PubChem CID: 71299807

CALCULATED PROPERTIES

• Acid pKa: 3.490956
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5781255
• LogD (pH = 7.4): -1.9560156
• Log P: 1.426853
• Molar Refractivity: 60.0874 cm^3
• Polarizability: 23.56601 Å^3
• Polar Surface Area: 95.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.781

Product Information

• Purity: 95+%