3,5-dimethyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 33049
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: c1(c([nH]nc1C)C)C=O
• Canonical SMILES: O=Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C6H8N2O/c1-4-6(3-9)5(2)8-7-4/h3H,1-2H3,(H,7,8)
• InChIKey: FQBOXJRHEZGATR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3,5-dimethyl-1H-pyrazole-4-carbaldehyde
• Synonyms: 3,5-Dimethyl-1H-pyrazole-4-carbaldehyde; 3,5-Dimethyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 201008-71-1
• MDL Number: MFCD03194451
• PubChem SID: 160996356
• PubChem CID: 3552888

CALCULATED PROPERTIES

• Acid pKa: 13.175246
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31987205
• LogD (pH = 7.4): 0.3208455
• Log P: 0.32086363
• Molar Refractivity: 36.0706 cm^3
• Polarizability: 12.579912 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 0.97

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C6H8N2O

DETAILS

Sigma Aldrich - CBR00099

Other Notes
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Legal Information
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