N-[1-(4-aminophenyl)-3-methyl-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 256503
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(n(nc(c1)C)c1ccc(N)cc1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cc(nn1c1ccc(cc1)N)C
• InChI: InChI=1S/C12H14N4O/c1-8-7-12(14-9(2)17)16(15-8)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,17)
• InChIKey: MSRJKFLYRRZCJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-aminophenyl)-3-methyl-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: N-[2-(4-aminophenyl)-5-methylpyrazol-3-yl]acetamide
• Synonyms: N-[1-(4-aminophenyl)-3-methyl-1H-pyrazol-5-yl]acetamide

Database IDs

• MDL Number: MFCD10686909
• PubChem SID: 164312413
• PubChem CID: 28819632

CALCULATED PROPERTIES

• Acid pKa: 13.283801
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60180306
• LogD (pH = 7.4): 0.6873015
• Log P: 0.68850994
• Molar Refractivity: 67.8279 cm^3
• Polarizability: 25.179789 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.78

Product Information

• Purity: 95%