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

• ChemBase ID: 263166
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1c(c(cn1c1ccc(cc1)C)O)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)n1cc(c(n1)C(=O)O)O
• InChI: InChI=1S/C11H10N2O3/c1-7-2-4-8(5-3-7)13-6-9(14)10(12-13)11(15)16/h2-6,14H,1H3,(H,15,16)
• InChIKey: OTPJNPVATTYIGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11133575
• PubChem SID: 164319076
• PubChem CID: 43133812

CALCULATED PROPERTIES

• Acid pKa: 2.8424227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35847652
• LogD (pH = 7.4): -0.5290157
• Log P: 2.9623537
• Molar Refractivity: 58.326 cm^3
• Polarizability: 22.130924 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.957

Product Information

• Purity: 95%