3-(4-bromo-2-fluorophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 51496
• Molecular Formular: C9H7BrFN3
• Molecular Mass: 256.0743832
• Monoisotopic Mass: 254.98073746
• SMILES: c1(cc([nH]n1)N)c1c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)c1n[nH]c(c1)N
• InChI: InChI=1S/C9H7BrFN3/c10-5-1-2-6(7(11)3-5)8-4-9(12)14-13-8/h1-4H,(H3,12,13,14)
• InChIKey: FUSCONHWDMPLCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-2-fluorophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-bromo-2-fluorophenyl)-2H-pyrazol-3-amine
• Synonyms: 3-(4-Bromo-2-fluorophenyl)-1H-pyrazol-5-ylamine

Database IDs

• MDL Number: MFCD09951350
• PubChem SID: 162056259
• PubChem CID: 24711467

CALCULATED PROPERTIES

• Acid pKa: 13.961121
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4805315
• LogD (pH = 7.4): 2.4823024
• Log P: 2.482325
• Molar Refractivity: 56.3025 cm^3
• Polarizability: 21.712465 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131 - 133 °C; 131-133°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%