5-hydroxy-3-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 34380
• Molecular Formular: C5H6N2O2
• Molecular Mass: 126.11334
• Monoisotopic Mass: 126.04292744
• SMILES: n1[nH]c(c(c1C)C=O)O
• Canonical SMILES: O=Cc1c(O)[nH]nc1C
• InChI: InChI=1S/C5H6N2O2/c1-3-4(2-8)5(9)7-6-3/h2H,1H3,(H2,6,7,9)
• InChIKey: OGYBCDIZEJNBIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-hydroxy-5-methyl-2H-pyrazole-4-carbaldehyde
• Synonyms: 5-Hydroxy-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 470704-73-5
• MDL Number: MFCD12027057; MFCD20502422
• PubChem SID: 160997687
• PubChem CID: 10942418

CALCULATED PROPERTIES

• Acid pKa: 3.81184
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7589166
• LogD (pH = 7.4): -0.97989494
• Log P: 0.37349257
• Molar Refractivity: 32.1551 cm^3
• Polarizability: 11.494463 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false