2-(3-methyl-1H-pyrazol-1-yl)butanedioic acid

• ChemBase ID: 311913
• Molecular Formular: C8H10N2O4
• Molecular Mass: 198.176
• Monoisotopic Mass: 198.06405681
• SMILES: n1(C(CC(=O)O)C(=O)O)nc(cc1)C
• Canonical SMILES: Cc1ccn(n1)C(C(=O)O)CC(=O)O
• InChI: InChI=1S/C8H10N2O4/c1-5-2-3-10(9-5)6(8(13)14)4-7(11)12/h2-3,6H,4H2,1H3,(H,11,12)(H,13,14)
• InChIKey: XMOYXMGSBMYOFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1H-pyrazol-1-yl)butanedioic acid
• IUPAC Traditional name: 2-(3-methylpyrazol-1-yl)butanedioic acid
• Synonyms: 2-(3-methyl-1H-pyrazol-1-yl)succinic acid

Database IDs

• CAS Number: 180741-28-0
• MDL Number: MFCD03194396

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6509337
• LogD (pH = 7.4): -5.679067
• Log P: -0.42378384
• Molar Refractivity: 56.1668 cm^3
• Polarizability: 17.487162 Å^3
• Polar Surface Area: 92.42 Å^2