1-methyl-1H-pyrazole-4,5-dicarboxylic acid

• ChemBase ID: 283772
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: c1(c(cnn1C)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)c1n(C)ncc1C(=O)O
• InChI: InChI=1S/C6H6N2O4/c1-8-4(6(11)12)3(2-7-8)5(9)10/h2H,1H3,(H,9,10)(H,11,12)
• InChIKey: JOJAUJFFLWQSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1H-pyrazole-4,5-dicarboxylic acid
• IUPAC Traditional name: 2-methylpyrazole-3,4-dicarboxylic acid
• Synonyms: 1-methyl-1H-pyrazole-4,5-dicarboxylic acid

Database IDs

• MDL Number: MFCD06805781
• PubChem SID: 180669303
• PubChem CID: 19623309

CALCULATED PROPERTIES

• Acid pKa: 3.3862128
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1567636
• LogD (pH = 7.4): -6.2388234
• Log P: -0.36372718
• Molar Refractivity: 49.3513 cm^3
• Polarizability: 13.857642 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.126

Product Information

• Purity: 95%