2-(3,5-dimethyl-1H-pyrazol-1-yl)butanedioic acid

• ChemBase ID: 122040
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: n1(C(CC(=O)O)C(=O)O)nc(cc1C)C
• Canonical SMILES: Cc1cc(nn1C(C(=O)O)CC(=O)O)C
• InChI: InChI=1S/C9H12N2O4/c1-5-3-6(2)11(10-5)7(9(14)15)4-8(12)13/h3,7H,4H2,1-2H3,(H,12,13)(H,14,15)
• InChIKey: HIDNTNUHODANDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)butanedioic acid
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)butanedioic acid
• Synonyms: 2-(3,5-dimethyl-1H-pyrazol-1-yl)succinic acid

Database IDs

• PubChem SID: 162216393
• PubChem CID: 2791626

CALCULATED PROPERTIES

• Acid pKa: 3.7317054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2424896
• LogD (pH = 7.4): -5.3218846
• Log P: -0.41670543
• Molar Refractivity: 61.3165 cm^3
• Polarizability: 19.225279 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true