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

• ChemBase ID: 276551
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: n1n(ccc1N)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1ccc(n1)N
• InChI: InChI=1S/C6H10N4O/c7-5-1-3-10(9-5)4-2-6(8)11/h1,3H,2,4H2,(H2,7,9)(H2,8,11)
• InChIKey: DZVIAESJBCREQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12149122
• PubChem SID: 164332461
• PubChem CID: 54594234

CALCULATED PROPERTIES

• Acid pKa: 15.800126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.93181884
• LogD (pH = 7.4): -0.9253917
• Log P: -0.9253091
• Molar Refractivity: 52.5815 cm^3
• Polarizability: 15.051169 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -1.49

Product Information

• Purity: 95%