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

• ChemBase ID: 243439
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: c1(c(nn(c1)C)N)C(=O)N
• Canonical SMILES: Cn1nc(c(c1)C(=O)N)N
• InChI: InChI=1S/C5H8N4O/c1-9-2-3(5(7)10)4(6)8-9/h2H,1H3,(H2,6,8)(H2,7,10)
• InChIKey: AFVDRBOAZKXVQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08128459
• PubChem SID: 164299349
• PubChem CID: 17118319

CALCULATED PROPERTIES

• Acid pKa: 12.449492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33366108
• LogD (pH = 7.4): -0.33273083
• Log P: -0.33272225
• Molar Refractivity: 49.0537 cm^3
• Polarizability: 12.95895 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.32

Product Information

• Purity: 95%