2-(trimethyl-1H-pyrazol-1-yl)acetaldehyde

• ChemBase ID: 37442
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1(nc(c(c1C)C)C)CC=O
• Canonical SMILES: O=CCn1nc(c(c1C)C)C
• InChI: InChI=1S/C8H12N2O/c1-6-7(2)9-10(4-5-11)8(6)3/h5H,4H2,1-3H3
• InChIKey: VYDRVWSQHZOUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trimethyl-1H-pyrazol-1-yl)acetaldehyde
• IUPAC Traditional name: 2-(trimethylpyrazol-1-yl)acetaldehyde
• Synonyms: (3,4,5-Trimethyl-1H-pyrazol-1-yl)acetaldehyde

Database IDs

• MDL Number: MFCD12028143
• PubChem SID: 161000749
• PubChem CID: 25220508

CALCULATED PROPERTIES

• Acid pKa: 13.431248
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5624939
• LogD (pH = 7.4): 0.564796
• Log P: 0.56482583
• Molar Refractivity: 54.903 cm^3
• Polarizability: 16.184452 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false