2-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]acetic acid

• ChemBase ID: 283180
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: n1(nc(cc1)CC(=O)O)c1ccc(cc1)F
• Canonical SMILES: OC(=O)Cc1ccn(n1)c1ccc(cc1)F
• InChI: InChI=1S/C11H9FN2O2/c12-8-1-3-10(4-2-8)14-6-5-9(13-14)7-11(15)16/h1-6H,7H2,(H,15,16)
• InChIKey: KKIHTCNLUMKUPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]acetic acid
• IUPAC Traditional name: [1-(4-fluorophenyl)pyrazol-3-yl]acetic acid
• Synonyms: 2-[1-(4-fluorophenyl)-1H-pyrazol-3-yl]acetic acid

Database IDs

• MDL Number: MFCD20501953
• PubChem SID: 180668711
• PubChem CID: 54595655

CALCULATED PROPERTIES

• Acid pKa: 3.7914646
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5122461
• LogD (pH = 7.4): -1.0421507
• Log P: 2.225365
• Molar Refractivity: 55.5717 cm^3
• Polarizability: 21.299 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 1.697

Product Information

• Purity: 95%