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

• ChemBase ID: 281436
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: c1(n(nc(c1)C)CCCN)NC(=O)C
• Canonical SMILES: Cc1cc(n(n1)CCCN)NC(=O)C
• InChI: InChI=1S/C9H16N4O/c1-7-6-9(11-8(2)14)13(12-7)5-3-4-10/h6H,3-5,10H2,1-2H3,(H,11,14)
• InChIKey: JWZBFDXTQFBTPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197289
• PubChem SID: 180666967
• PubChem CID: 45792590

CALCULATED PROPERTIES

• Acid pKa: 13.629508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.9040654
• LogD (pH = 7.4): -3.5424228
• Log P: -0.87754667
• Molar Refractivity: 66.4844 cm^3
• Polarizability: 20.763035 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.393

Product Information

• Purity: 95%