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

• ChemBase ID: 812040
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: n1(nc(c(c1C)N)C(=O)N)C
• Canonical SMILES: NC(=O)c1nn(c(c1N)C)C
• InChI: InChI=1S/C6H10N4O/c1-3-4(7)5(6(8)11)9-10(3)2/h7H2,1-2H3,(H2,8,11)
• InChIKey: RURJSTFKEIBWSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1017781-13-3

CALCULATED PROPERTIES

• Acid pKa: 13.406057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3417697
• LogD (pH = 7.4): -0.3417678
• Log P: -0.34176815
• Molar Refractivity: 53.5179 cm^3
• Polarizability: 14.715526 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%