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

• ChemBase ID: 62376
• Molecular Formular: C11H12ClFN4O
• Molecular Mass: 270.6905832
• Monoisotopic Mass: 270.06836692
• SMILES: n1(ncc(c1)N)CC(=O)Nc1ccc(F)cc1.Cl
• Canonical SMILES: O=C(Cn1ncc(c1)N)Nc1ccc(cc1)F.Cl
• InChI: InChI=1S/C11H11FN4O.ClH/c12-8-1-3-10(4-2-8)15-11(17)7-16-6-9(13)5-14-16;/h1-6H,7,13H2,(H,15,17);1H
• InChIKey: FOCGGXZFERJWBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605947
• PubChem SID: 162028115
• PubChem CID: 71298694

CALCULATED PROPERTIES

• Molar Refractivity: 74.2401 cm^3
• Polarizability: 22.472332 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.476067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.62713456
• LogD (pH = 7.4): 0.62716633
• Log P: 0.62716705

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false