1-methyl-1H-pyrazole-3,5-dicarboxylic acid

• ChemBase ID: 34308
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: n1(c(cc(n1)C(=O)O)C(=O)O)C
• Canonical SMILES: OC(=O)c1nn(c(c1)C(=O)O)C
• InChI: InChI=1S/C6H6N2O4/c1-8-4(6(11)12)2-3(7-8)5(9)10/h2H,1H3,(H,9,10)(H,11,12)
• InChIKey: MFKWUVYTAQKQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090834
• PubChem SID: 160997615
• PubChem CID: 598435

CALCULATED PROPERTIES

• Acid pKa: 2.8941987
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.5082226
• LogD (pH = 7.4): -6.8594556
• Log P: 0.02212314
• Molar Refractivity: 48.9793 cm^3
• Polarizability: 13.861187 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0060

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%