1-methyl-5-(methylcarbamoyl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 283815
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: c1(cc(nn1C)C(=O)O)C(=O)NC
• Canonical SMILES: Cn1nc(cc1C(=O)NC)C(=O)O
• InChI: InChI=1S/C7H9N3O3/c1-8-6(11)5-3-4(7(12)13)9-10(5)2/h3H,1-2H3,(H,8,11)(H,12,13)
• InChIKey: PZBVBHZEDLOAAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(methylcarbamoyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-methyl-5-(methylcarbamoyl)pyrazole-3-carboxylic acid
• Synonyms: 1-methyl-5-(methylcarbamoyl)-1H-pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09473473
• PubChem SID: 180669346
• PubChem CID: 25247524

CALCULATED PROPERTIES

• Acid pKa: 3.1484308
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8868504
• LogD (pH = 7.4): -4.015246
• Log P: -0.5611434
• Molar Refractivity: 55.6982 cm^3
• Polarizability: 16.108736 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.871

Product Information

• Purity: 95%