5-amino-3-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 51025
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: c1(c([nH]nc1C)N)C(=O)N
• Canonical SMILES: NC(=O)c1c(N)[nH]nc1C
• InChI: InChI=1S/C5H8N4O/c1-2-3(5(7)10)4(6)9-8-2/h1H3,(H2,7,10)(H3,6,8,9)
• InChIKey: KUFZNKPEPZZPRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-3-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-amino-5-methyl-2H-pyrazole-4-carboxamide
• Synonyms: 5-Amino-3-methyl-1H-pyrazole-4-carboxamide

Database IDs

• CAS Number: 908808-35-5
• MDL Number: MFCD02020549
• PubChem SID: 162055788
• PubChem CID: 358965

CALCULATED PROPERTIES

• Acid pKa: 11.61832
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.83594215
• LogD (pH = 7.4): -0.83029246
• Log P: -0.83019465
• Molar Refractivity: 37.369 cm^3
• Polarizability: 12.965128 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187 °C; 185-187°C
• Hydrophobicity(logP): -2.623

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%