2-(4-amino-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 258417
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: n1(ncc(c1)N)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ncc(c1)N
• InChI: InChI=1S/C5H8N4O/c6-4-1-8-9(2-4)3-5(7)10/h1-2H,3,6H2,(H2,7,10)
• InChIKey: MAVOONNUTMUHHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)acetamide
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD11128197
• PubChem SID: 164314327
• PubChem CID: 28373947

CALCULATED PROPERTIES

• Acid pKa: 15.460847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.756812
• LogD (pH = 7.4): -1.7567798
• Log P: -1.7567794
• Molar Refractivity: 47.5686 cm^3
• Polarizability: 13.235284 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -1.687

Product Information

• Purity: 95%