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

• ChemBase ID: 269522
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: c1(n[nH]c(c1N)C)C(=O)N
• Canonical SMILES: NC(=O)c1n[nH]c(c1N)C
• InChI: InChI=1S/C5H8N4O/c1-2-3(6)4(5(7)10)9-8-2/h6H2,1H3,(H2,7,10)(H,8,9)
• InChIKey: DJMPBOHREJSJTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00127768
• PubChem SID: 164325432
• PubChem CID: 4559411

CALCULATED PROPERTIES

• Acid pKa: 13.440267
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4654463
• LogD (pH = 7.4): -0.46544388
• Log P: -0.4654442
• Molar Refractivity: 38.3019 cm^3
• Polarizability: 12.971524 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): -0.462

Product Information

• Purity: 95%