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

• ChemBase ID: 34313
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: c1nn(cc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cccn1
• InChI: InChI=1S/C6H9N3O/c7-6(10)2-5-9-4-1-3-8-9/h1,3-4H,2,5H2,(H2,7,10)
• InChIKey: JAMWWGXYGGGMGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027049
• PubChem SID: 160997620
• PubChem CID: 14088731

CALCULATED PROPERTIES

• Acid pKa: 15.86992
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6909756
• LogD (pH = 7.4): -0.6908424
• Log P: -0.6908407
• Molar Refractivity: 47.5676 cm^3
• Polarizability: 13.899249 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false