N-[3-(aminomethyl)phenyl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 261696
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: n1(nccc1)CC(=O)Nc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)Cn1cccn1
• InChI: InChI=1S/C12H14N4O/c13-8-10-3-1-4-11(7-10)15-12(17)9-16-6-2-5-14-16/h1-7H,8-9,13H2,(H,15,17)
• InChIKey: RILLXSVMTBTXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-2-(pyrazol-1-yl)acetamide
• Synonyms: N-[3-(aminomethyl)phenyl]-2-(1H-pyrazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD09734119
• PubChem SID: 164317606
• PubChem CID: 16787360

CALCULATED PROPERTIES

• Acid pKa: 13.202407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.493781
• LogD (pH = 7.4): -1.2665793
• Log P: 0.4391595
• Molar Refractivity: 77.7967 cm^3
• Polarizability: 24.97202 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.171

Product Information

• Purity: 95%