2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid

• ChemBase ID: 258196
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: n1(nccc1)c1ccc(CC(=O)O)cc1
• Canonical SMILES: OC(=O)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C11H10N2O2/c14-11(15)8-9-2-4-10(5-3-9)13-7-1-6-12-13/h1-7H,8H2,(H,14,15)
• InChIKey: LFSKFPXFMVLNGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid
• IUPAC Traditional name: [4-(pyrazol-1-yl)phenyl]acetic acid
• Synonyms: [4-(1H-pyrazol-1-yl)phenyl]acetic acid

Database IDs

• CAS Number: 65476-24-6
• MDL Number: MFCD11100034
• PubChem SID: 164314106
• PubChem CID: 12094244

CALCULATED PROPERTIES

• Acid pKa: 4.1639686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3406141
• LogD (pH = 7.4): -1.363067
• Log P: 1.6968126
• Molar Refractivity: 55.7273 cm^3
• Polarizability: 21.59294 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.468

Product Information

• Purity: 95%