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

• ChemBase ID: 37928
• Molecular Formular: C5H8N4O
• Molecular Mass: 140.14322
• Monoisotopic Mass: 140.0698109
• SMILES: c1(c(cn(n1)C)N)C(=O)N
• Canonical SMILES: Cn1cc(c(n1)C(=O)N)N
• InChI: InChI=1S/C5H8N4O/c1-9-2-3(6)4(8-9)5(7)10/h2H,6H2,1H3,(H2,7,10)
• InChIKey: PKAKWMDYLMOHOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3920-40-9
• MDL Number: MFCD03422546
• PubChem SID: 161001235
• PubChem CID: 6485351

CALCULATED PROPERTIES

• Acid pKa: 13.331524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5413301
• LogD (pH = 7.4): -0.541329
• Log P: -0.54132944
• Molar Refractivity: 48.3682 cm^3
• Polarizability: 12.969971 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false