1-methyl-1H-pyrazole-3,4-dicarboxylic acid

• ChemBase ID: 283745
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: c1(c(cn(n1)C)C(=O)O)C(=O)O
• Canonical SMILES: Cn1cc(c(n1)C(=O)O)C(=O)O
• InChI: InChI=1S/C6H6N2O4/c1-8-2-3(5(9)10)4(7-8)6(11)12/h2H,1H3,(H,9,10)(H,11,12)
• InChIKey: YWCVRVKQZHUWKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00464255
• PubChem SID: 180669276
• PubChem CID: 12659064

CALCULATED PROPERTIES

• Acid pKa: 3.3556716
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8275454
• LogD (pH = 7.4): -5.900606
• Log P: 0.102122016
• Molar Refractivity: 49.1018 cm^3
• Polarizability: 13.859912 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%