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

• ChemBase ID: 308364
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: c1(c([nH]nc1)N)C(=O)NC
• Canonical SMILES: CNC(=O)c1cn[nH]c1N
• InChI: InChI=1S/C5H8N4O/c1-7-5(10)3-2-8-9-4(3)6/h2H,1H3,(H,7,10)(H3,6,8,9)
• InChIKey: YBUNJKBHLIWUPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77937-05-4
• MDL Number: MFCD18809678

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.7407798
• LogD (pH = 7.4): -0.891239
• Log P: -0.73788875
• Molar Refractivity: 37.6742 cm^3
• Polarizability: 13.038888 Å^3
• Polar Surface Area: 83.8 Å^2