N-(3-aminophenyl)-3-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 258993
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: n1(nccc1)CCC(=O)Nc1cc(N)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N)CCn1cccn1
• InChI: InChI=1S/C12H14N4O/c13-10-3-1-4-11(9-10)15-12(17)5-8-16-7-2-6-14-16/h1-4,6-7,9H,5,8,13H2,(H,15,17)
• InChIKey: PTVYICJOEBDZCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-(3-aminophenyl)-3-(pyrazol-1-yl)propanamide
• Synonyms: N-(3-aminophenyl)-3-(1H-pyrazol-1-yl)propanamide

Database IDs

• MDL Number: MFCD09739736
• PubChem SID: 164314903
• PubChem CID: 16792930

CALCULATED PROPERTIES

• Acid pKa: 14.050817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7119182
• LogD (pH = 7.4): 0.7213561
• Log P: 0.72147787
• Molar Refractivity: 78.7231 cm^3
• Polarizability: 24.594322 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 0.233

Product Information

• Purity: 95%