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

• ChemBase ID: 265971
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: n1(ncc(c1)N)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)Cn1ncc(c1)N
• InChI: InChI=1S/C12H14N4O2/c1-18-11-4-2-10(3-5-11)15-12(17)8-16-7-9(13)6-14-16/h2-7H,8,13H2,1H3,(H,15,17)
• InChIKey: YLNKSOGFZPPWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)-N-(4-methoxyphenyl)acetamide
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)-N-(4-methoxyphenyl)acetamide

Database IDs

• MDL Number: MFCD11128230
• PubChem SID: 164321881
• PubChem CID: 28374002

CALCULATED PROPERTIES

• Acid pKa: 13.740064
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.32676134
• LogD (pH = 7.4): 0.32679325
• Log P: 0.32679385
• Molar Refractivity: 80.4869 cm^3
• Polarizability: 25.285269 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.509

Product Information

• Purity: 95%