3-(2-fluorophenyl)-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 30548
• Molecular Formular: C9H9ClFN3
• Molecular Mass: 213.6392632
• Monoisotopic Mass: 213.0469032
• SMILES: c1(cc([nH]n1)N)c1c(F)cccc1.Cl
• Canonical SMILES: Fc1ccccc1c1n[nH]c(c1)N.Cl
• InChI: InChI=1S/C9H8FN3.ClH/c10-7-4-2-1-3-6(7)8-5-9(11)13-12-8;/h1-5H,(H3,11,12,13);1H
• InChIKey: HPVYQXLNXPRFFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 5-(2-fluorophenyl)-2H-pyrazol-3-amine hydrochloride
• Synonyms: 5-(2-Fluoro-phenyl)-2H-pyrazol-3-ylamine hydrochloride

Database IDs

• MDL Number: MFCD11506470
• PubChem SID: 160993855
• PubChem CID: 46736417

CALCULATED PROPERTIES

• Acid pKa: 13.967183
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.711752
• LogD (pH = 7.4): 1.7135494
• Log P: 1.7135725
• Molar Refractivity: 48.6797 cm^3
• Polarizability: 18.870596 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false