4-formyl-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 309394
• Molecular Formular: C5H4N2O3
• Molecular Mass: 140.09686
• Monoisotopic Mass: 140.022192
• SMILES: c1(c(c[nH]n1)C=O)C(=O)O
• Canonical SMILES: O=Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C5H4N2O3/c8-2-3-1-6-7-4(3)5(9)10/h1-2H,(H,6,7)(H,9,10)
• InChIKey: WLJIPMNJIBKQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-formyl-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-formyl-1H-pyrazole-3-carboxylic acid

Database IDs

• CAS Number: 35344-94-6
• MDL Number: MFCD14702913

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.393911
• LogD (pH = 7.4): -3.0742753
• Log P: 0.033365387
• Molar Refractivity: 33.2136 cm^3
• Polarizability: 11.580065 Å^3
• Polar Surface Area: 83.05 Å^2