1-acetyl-4-acetamido-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 76610
• Molecular Formular: C8H9N3O4
• Molecular Mass: 211.17476
• Monoisotopic Mass: 211.05930578
• SMILES: n1c(C(=O)O)c(cn1C(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1cn(nc1C(=O)O)C(=O)C
• InChI: InChI=1S/C8H9N3O4/c1-4(12)9-6-3-11(5(2)13)10-7(6)8(14)15/h3H,1-2H3,(H,9,12)(H,14,15)
• InChIKey: VWYUVVZERZWNLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-4-acetamido-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-acetyl-4-acetamidopyrazole-3-carboxylic acid
• Synonyms: 1-Acetyl-4-(acetylamino)-1H-pyrazole-3-carboxylic acid; 4-Acetamido-1-acetyl-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD02069465
• PubChem SID: 162041514
• PubChem CID: 581581

CALCULATED PROPERTIES

• Acid pKa: 3.6255991
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3422747
• LogD (pH = 7.4): -3.8055825
• Log P: -0.4716175
• Molar Refractivity: 50.7629 cm^3
• Polarizability: 18.330755 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant