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

• ChemBase ID: 22575
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1(nc(cc1C)C=O)C
• Canonical SMILES: O=Cc1nn(c(c1)C)C
• InChI: InChI=1S/C6H8N2O/c1-5-3-6(4-9)7-8(5)2/h3-4H,1-2H3
• InChIKey: XSGNECLIVOTMQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25016-10-8
• MDL Number: MFCD04967221
• PubChem SID: 160985882
• PubChem CID: 7017101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.98770636
• LogD (pH = 7.4): 0.98771256
• Log P: 0.9877126
• Molar Refractivity: 46.3099 cm^3
• Polarizability: 12.583017 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-57°C°C
• Hydrophobicity(logP): 0.266

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%