1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 262015
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c(n(nc1C)CCO)C)C=O
• Canonical SMILES: OCCn1nc(c(c1C)C=O)C
• InChI: InChI=1S/C8H12N2O2/c1-6-8(5-12)7(2)10(9-6)3-4-11/h5,11H,3-4H2,1-2H3
• InChIKey: SRKILWHHZYRBAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-hydroxyethyl)-3,5-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 1099772-09-4
• MDL Number: MFCD09864416
• PubChem SID: 164317925
• PubChem CID: 24693890

CALCULATED PROPERTIES

• Acid pKa: 15.395239
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24620813
• LogD (pH = 7.4): -0.24557044
• Log P: -0.2455623
• Molar Refractivity: 57.5789 cm^3
• Polarizability: 16.824934 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): -0.157

Product Information

• Purity: 95%