4-amino-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 804296
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: n1(nc(c(c1C(=O)N)N)C)C
• Canonical SMILES: NC(=O)c1n(C)nc(c1N)C
• InChI: InChI=1S/C6H10N4O/c1-3-4(7)5(6(8)11)10(2)9-3/h7H2,1-2H3,(H2,8,11)
• InChIKey: MAEONVQIUBKEIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 4-amino-2,5-dimethylpyrazole-3-carboxamide
• Synonyms: 4-AMINO-1,3-DIMETHYL-1H-PYRAZOLE-5-CARBOXAMIDE

Database IDs

• CAS Number: 59023-32-4

CALCULATED PROPERTIES

• Acid pKa: 15.213913
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8758507
• LogD (pH = 7.4): -0.875809
• Log P: -0.8758085
• Molar Refractivity: 53.2092 cm^3
• Polarizability: 14.712402 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%