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

• ChemBase ID: 263397
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: n1c(c(cn1c1ccc(cc1)OC)O)C(=O)O
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)C(=O)O)O
• InChI: InChI=1S/C11H10N2O4/c1-17-8-4-2-7(3-5-8)13-6-9(14)10(12-13)11(15)16/h2-6,14H,1H3,(H,15,16)
• InChIKey: FPAAXOFYZPRRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11133582
• PubChem SID: 164319307
• PubChem CID: 43133822

CALCULATED PROPERTIES

• Acid pKa: 2.8424227
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31261632
• LogD (pH = 7.4): -1.2001085
• Log P: 2.291261
• Molar Refractivity: 59.748 cm^3
• Polarizability: 22.915842 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 2.392

Product Information

• Purity: 95%