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

• ChemBase ID: 30391
• Molecular Formular: C4H6N4O
• Molecular Mass: 126.11664
• Monoisotopic Mass: 126.05416083
• SMILES: c1(c([nH]nc1)N)C(=O)N
• Canonical SMILES: NC(=O)c1cn[nH]c1N
• InChI: InChI=1S/C4H6N4O/c5-3-2(4(6)9)1-7-8-3/h1H,(H2,6,9)(H3,5,7,8)
• InChIKey: LEFSNWUSTYESGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1H-pyrazole-4-carboxamide; 5-amino-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-amino-1H-pyrazole-4-carboxamide; 3-amino-2H-pyrazole-4-carboxamide
• Synonyms: 3-amino-1H-pyrazole-4-carboxamide; 5-Amino-1H-pyrazole-4-carboxylic acid amide; 5-amino-1H-pyrazole-4-carboxamide

Database IDs

• CAS Number: 5334-31-6; 27511-79-1
• MDL Number: MFCD01812304; MFCD00082808
• PubChem SID: 160993698
• PubChem CID: 79254

CALCULATED PROPERTIES

• Acid pKa: 7.8838716
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.9638766
• LogD (pH = 7.4): -1.0813599
• Log P: -0.96156484
• Molar Refractivity: 32.7775 cm^3
• Polarizability: 11.225021 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): -0.681

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%