4-fluoro-3-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 54387
• Molecular Formular: C9H8FN3
• Molecular Mass: 177.1783232
• Monoisotopic Mass: 177.07022549
• SMILES: c1(c(n[nH]c1N)c1ccccc1)F
• Canonical SMILES: Fc1c(N)[nH]nc1c1ccccc1
• InChI: InChI=1S/C9H8FN3/c10-7-8(12-13-9(7)11)6-4-2-1-3-5-6/h1-5H,(H3,11,12,13)
• InChIKey: NHMSDRGNEWRUJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-fluoro-5-phenyl-2H-pyrazol-3-amine
• Synonyms: 4-Fluoro-3-phenyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD18426517
• PubChem SID: 162059150
• PubChem CID: 46910462

CALCULATED PROPERTIES

• Acid pKa: 13.3243885
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7133093
• LogD (pH = 7.4): 1.7135687
• Log P: 1.7135725
• Molar Refractivity: 48.6797 cm^3
• Polarizability: 18.869646 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%