3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-amine

• ChemBase ID: 54371
• Molecular Formular: C9H7ClFN3
• Molecular Mass: 211.6233832
• Monoisotopic Mass: 211.03125314
• SMILES: c1(c(n[nH]c1N)c1ccc(cc1)Cl)F
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c(c1F)N
• InChI: InChI=1S/C9H7ClFN3/c10-6-3-1-5(2-4-6)8-7(11)9(12)14-13-8/h1-4H,(H3,12,13,14)
• InChIKey: QZGGUPMSYHHJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-4-fluoro-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-chlorophenyl)-4-fluoro-2H-pyrazol-3-amine
• Synonyms: 3-(4-Chlorophenyl)-4-fluoro-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD18426511
• PubChem SID: 162059134
• PubChem CID: 46909773

CALCULATED PROPERTIES

• Acid pKa: 13.32257
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3173552
• LogD (pH = 7.4): 2.3176134
• Log P: 2.3176172
• Molar Refractivity: 53.4845 cm^3
• Polarizability: 20.763124 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165 °C; 163-165°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%