3-acetamido-1-methyl-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 283647
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: c1(n(nc(c1)NC(=O)C)C)C(=O)O
• Canonical SMILES: CC(=O)Nc1cc(n(n1)C)C(=O)O
• InChI: InChI=1S/C7H9N3O3/c1-4(11)8-6-3-5(7(12)13)10(2)9-6/h3H,1-2H3,(H,12,13)(H,8,9,11)
• InChIKey: YENUAZCUKMBNQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-1-methyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-acetamido-2-methylpyrazole-3-carboxylic acid
• Synonyms: 3-acetamido-1-methyl-1H-pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD09701590
• PubChem SID: 180669178
• PubChem CID: 10821317

CALCULATED PROPERTIES

• Acid pKa: 3.2580757
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.4123454
• LogD (pH = 7.4): -3.6239438
• Log P: -0.1891422
• Molar Refractivity: 57.2716 cm^3
• Polarizability: 16.286503 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.493

Product Information

• Purity: 95%