2-phenyl-2-(1H-pyrazol-1-yl)acetic acid

• ChemBase ID: 264382
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(C(C(=O)O)c2ccccc2)nccc1
• Canonical SMILES: OC(=O)C(n1cccn1)c1ccccc1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)10(13-8-4-7-12-13)9-5-2-1-3-6-9/h1-8,10H,(H,14,15)
• InChIKey: AMAPMVWSJNXHCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-2-(1H-pyrazol-1-yl)acetic acid
• IUPAC Traditional name: phenyl(pyrazol-1-yl)acetic acid
• Synonyms: 2-phenyl-2-(1H-pyrazol-1-yl)acetic acid

Database IDs

• MDL Number: MFCD00956850
• PubChem SID: 164320292
• PubChem CID: 13047015

CALCULATED PROPERTIES

• Acid pKa: 3.672651
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.025819952
• LogD (pH = 7.4): -1.5070714
• Log P: 1.6929288
• Molar Refractivity: 65.4039 cm^3
• Polarizability: 20.926233 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 1.48

Product Information

• Purity: 95%