N-(3-aminophenyl)-2-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 256669
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: C(=O)(C(n1nccc1)C)Nc1cc(N)ccc1
• Canonical SMILES: O=C(C(n1cccn1)C)Nc1cccc(c1)N
• InChI: InChI=1S/C12H14N4O/c1-9(16-7-3-6-14-16)12(17)15-11-5-2-4-10(13)8-11/h2-9H,13H2,1H3,(H,15,17)
• InChIKey: VZYBXFXNZQPKLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)-2-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-(3-aminophenyl)-2-(pyrazol-1-yl)propanamide
• Synonyms: N-(3-aminophenyl)-2-(1H-pyrazol-1-yl)propanamide

Database IDs

• MDL Number: MFCD09734547
• PubChem SID: 164312579
• PubChem CID: 16787779

CALCULATED PROPERTIES

• Acid pKa: 13.093943
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0429932
• LogD (pH = 7.4): 1.0530982
• Log P: 1.0532293
• Molar Refractivity: 78.5176 cm^3
• Polarizability: 24.59356 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 0.301

Product Information

• Purity: 95%