2-(5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 34230
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: n1(c(cc(n1)CC(=O)O)O)c1ccccc1
• Canonical SMILES: OC(=O)Cc1nn(c(c1)O)c1ccccc1
• InChI: InChI=1S/C11H10N2O3/c14-10-6-8(7-11(15)16)12-13(10)9-4-2-1-3-5-9/h1-6,14H,7H2,(H,15,16)
• InChIKey: LCWPVTQTTKVOMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: (5-hydroxy-1-phenylpyrazol-3-yl)acetic acid
• Synonyms: (5-Hydroxy-1-phenyl-1H-pyrazol-3-yl)acetic acid; 2-(5-hydroxy-1-phenyl-1H-pyrazol-3-yl)acetic acid

Database IDs

• MDL Number: MFCD12027024
• PubChem SID: 160997537
• PubChem CID: 4962220

CALCULATED PROPERTIES

• Acid pKa: 3.8334768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15990765
• LogD (pH = 7.4): -2.2084138
• Log P: 1.8683887
• Molar Refractivity: 56.5895 cm^3
• Polarizability: 22.217133 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false