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

• ChemBase ID: 237733
• Molecular Formular: C6H10N4O
• Molecular Mass: 154.1698
• Monoisotopic Mass: 154.08546096
• SMILES: c1(C(=O)N(C)C)c([nH]nc1)N
• Canonical SMILES: CN(C(=O)c1cn[nH]c1N)C
• InChI: InChI=1S/C6H10N4O/c1-10(2)6(11)4-3-8-9-5(4)7/h3H,1-2H3,(H3,7,8,9)
• InChIKey: HKKLWOKERSXLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11210179
• PubChem SID: 164293643
• PubChem CID: 13282254

CALCULATED PROPERTIES

• Acid pKa: 11.69929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.51476663
• LogD (pH = 7.4): -0.514241
• Log P: -0.5142127
• Molar Refractivity: 42.5709 cm^3
• Polarizability: 14.859208 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -1.301

Product Information

• Purity: 95%