4-fluoro-3-(furan-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 54651
• Molecular Formular: C7H6FN3O
• Molecular Mass: 167.1404432
• Monoisotopic Mass: 167.04949005
• SMILES: c1(c(c([nH]n1)N)F)c1occc1
• Canonical SMILES: Fc1c(N)[nH]nc1c1ccco1
• InChI: InChI=1S/C7H6FN3O/c8-5-6(10-11-7(5)9)4-2-1-3-12-4/h1-3H,(H3,9,10,11)
• InChIKey: OVTWQTUOCBBACL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-(furan-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-fluoro-5-(furan-2-yl)-2H-pyrazol-3-amine
• Synonyms: 4-Fluoro-3-(furan-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD18651765
• PubChem SID: 162059414
• PubChem CID: 53396399

CALCULATED PROPERTIES

• Acid pKa: 12.591694
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7738023
• LogD (pH = 7.4): 0.77381617
• Log P: 0.77381915
• Molar Refractivity: 41.0706 cm^3
• Polarizability: 15.8088255 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%