2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 124572
• Molecular Formular: C7H12N4O
• Molecular Mass: 168.19638
• Monoisotopic Mass: 168.10111102
• SMILES: n1(nc(c(c1C)N)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1nc(c(c1C)N)C
• InChI: InChI=1S/C7H12N4O/c1-4-7(9)5(2)11(10-4)3-6(8)12/h3,9H2,1-2H3,(H2,8,12)
• InChIKey: RRSRWMPCWJFBCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetamide
• Synonyms: 2-(4-amino-3,5-dimethyl-1H-pyrazol-1-yl)acetamide

Database IDs

• PubChem SID: 162218925
• PubChem CID: 28412418

CALCULATED PROPERTIES

• Acid pKa: 15.747696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4266868
• LogD (pH = 7.4): -1.4258585
• Log P: -1.4258479
• Molar Refractivity: 57.3098 cm^3
• Polarizability: 16.73428 Å^3
• Polar Surface Area: 86.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true