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

• ChemBase ID: 118082
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: n1(ncc(c1)c1ccc(cc1)F)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ncc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C11H9FN2O2/c12-10-3-1-8(2-4-10)9-5-13-14(6-9)7-11(15)16/h1-6H,7H2,(H,15,16)
• InChIKey: HNRVNRSDDPRFAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653380
• PubChem SID: 162089675
• PubChem CID: 49657937

CALCULATED PROPERTIES

• Acid pKa: 3.7392619
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09694622
• LogD (pH = 7.4): -1.6224025
• Log P: 1.6690165
• Molar Refractivity: 66.3986 cm^3
• Polarizability: 21.9496 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.7

Product Information

• Purity: 95+%