1-(2-hydroxyethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 288316
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: O=Cc1cn(CCO)nc1
• Canonical SMILES: OCCn1cc(cn1)C=O
• InChI: InChI=1S/C6H8N2O2/c9-2-1-8-4-6(5-10)3-7-8/h3-5,9H,1-2H2
• InChIKey: VFYTYIOYCWGXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-hydroxyethyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(2-Hydroxyethyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 1082065-98-2
• PubChem SID: 180673847
• PubChem CID: 24702608

CALCULATED PROPERTIES

• Acid pKa: 15.392334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5765135
• LogD (pH = 7.4): -0.57649404
• Log P: -0.5764938
• Molar Refractivity: 47.8377 cm^3
• Polarizability: 13.323683 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%