2-(4-amino-1H-pyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide hydrochloride

• ChemBase ID: 62375
• Molecular Formular: C12H12ClF3N4O
• Molecular Mass: 320.6980896
• Monoisotopic Mass: 320.06517336
• SMILES: n1(ncc(c1)N)CC(=O)Nc1cc(C(F)(F)F)ccc1.Cl
• Canonical SMILES: O=C(Cn1ncc(c1)N)Nc1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C12H11F3N4O.ClH/c13-12(14,15)8-2-1-3-10(4-8)18-11(20)7-19-6-9(16)5-17-19;/h1-6H,7,16H2,(H,18,20);1H
• InChIKey: CEZNIUFUNGRBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-N-[3-(trifluoromethyl)phenyl]acetamide hydrochloride
• Synonyms: 2-(4-Amino-pyrazol-1-yl)-N-(3-trifluoromethyl-phenyl)-acetamide hydrochloride

Database IDs

• MDL Number: MFCD21605946
• PubChem SID: 162028114
• PubChem CID: 71298693

CALCULATED PROPERTIES

• Acid pKa: 13.054357
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3622811
• LogD (pH = 7.4): 1.3623123
• Log P: 1.3623136
• Molar Refractivity: 79.9974 cm^3
• Polarizability: 23.981468 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false