1,3-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 14500
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1(c(nn(c1)C)C)C=O
• Canonical SMILES: O=Cc1cn(nc1C)C
• InChI: InChI=1S/C6H8N2O/c1-5-6(4-9)3-8(2)7-5/h3-4H,1-2H3
• InChIKey: IGJREDVLGVEPFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1,3-dimethylpyrazole-4-carbaldehyde
• Synonyms: 1,3-Dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 25016-12-0
• MDL Number: MFCD00159635
• PubChem SID: 160977807
• PubChem CID: 847285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.24475494
• LogD (pH = 7.4): 0.24497557
• Log P: 0.24497838
• Molar Refractivity: 46.1369 cm^3
• Polarizability: 12.577776 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 48°C
• Hydrophobicity(logP): 0.266

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%