2-(4-amino-1H-pyrazol-1-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide hydrochloride

• ChemBase ID: 62378
• Molecular Formular: C13H16ClFN4O
• Molecular Mass: 298.7437432
• Monoisotopic Mass: 298.09966705
• SMILES: n1(ncc(c1)N)CC(=O)NCCc1c(F)cccc1.Cl
• Canonical SMILES: O=C(Cn1ncc(c1)N)NCCc1ccccc1F.Cl
• InChI: InChI=1S/C13H15FN4O.ClH/c14-12-4-2-1-3-10(12)5-6-16-13(19)9-18-8-11(15)7-17-18;/h1-4,7-8H,5-6,9,15H2,(H,16,19);1H
• InChIKey: BVEDSPTWWRFHED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide hydrochloride
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide hydrochloride
• Synonyms: 2-(4-Amino-pyrazol-1-yl)-N-[2-(2-fluoro-phenyl)-ethyl]-acetamide hydrochloride

Database IDs

• MDL Number: MFCD21605949
• PubChem SID: 162028117
• PubChem CID: 71298696

CALCULATED PROPERTIES

• Acid pKa: 14.411978
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6227004
• LogD (pH = 7.4): 0.6227325
• Log P: 0.62273294
• Molar Refractivity: 82.0493 cm^3
• Polarizability: 26.13966 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false