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

• ChemBase ID: 11335
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1n(c(c(c1)C=O)C)C
• Canonical SMILES: O=Cc1cnn(c1C)C
• InChI: InChI=1S/C6H8N2O/c1-5-6(4-9)3-7-8(5)2/h3-4H,1-2H3
• InChIKey: SGNRGSSHBKKIJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 25711-30-2
• MDL Number: MFCD00159630
• PubChem SID: 160974642
• PubChem CID: 579643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3130959
• LogD (pH = 7.4): 0.31316862
• Log P: 0.31316954
• Molar Refractivity: 46.6951 cm^3
• Polarizability: 12.579269 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.266

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%