2-(3-amino-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 262101
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: n1(nc(cc1)N)CC(=O)N
• Canonical SMILES: NC(=O)Cn1ccc(n1)N
• InChI: InChI=1S/C5H8N4O/c6-4-1-2-9(8-4)3-5(7)10/h1-2H,3H2,(H2,6,8)(H2,7,10)
• InChIKey: ZXIDYNAOGZAAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-aminopyrazol-1-yl)acetamide
• Synonyms: 2-(3-amino-1H-pyrazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD12149368
• PubChem SID: 164318011
• PubChem CID: 45791969

CALCULATED PROPERTIES

• Acid pKa: 15.309354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1675718
• LogD (pH = 7.4): -1.1623883
• Log P: -1.1623218
• Molar Refractivity: 47.8821 cm^3
• Polarizability: 13.227783 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): -1.687

Product Information

• Purity: 95%