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

• ChemBase ID: 22574
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1(nc(cc1C=O)C)C
• Canonical SMILES: Cn1nc(cc1C=O)C
• InChI: InChI=1S/C6H8N2O/c1-5-3-6(4-9)8(2)7-5/h3-4H,1-2H3
• InChIKey: JWYFGNVBKRJGTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazole-5-carbaldehyde
• IUPAC Traditional name: 2,5-dimethylpyrazole-3-carbaldehyde
• Synonyms: 1,3-Dimethylpyrazole-5-carbaldehyde; 1,3-dimethyl-1H-pyrazole-5-carbaldehyde; 1,3-Dimethyl-5-formyl-1H-pyrazole; 1,3-Dimethyl-1H-pyrazole-5-carboxaldehyde

Database IDs

• CAS Number: 25016-09-5
• MDL Number: MFCD02681907
• PubChem SID: 160985881
• PubChem CID: 2776362

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.1648551
• LogD (pH = 7.4): 0.16497794
• Log P: 0.16497952
• Molar Refractivity: 46.0144 cm^3
• Polarizability: 12.579124 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 90%; 95+%; 97%