3-methyl-1H-pyrazole-5-carbaldehyde

• ChemBase ID: 15849
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1c(n[nH]c1C=O)C
• Canonical SMILES: Cc1cc([nH]n1)C=O
• InChI: InChI=1S/C5H6N2O/c1-4-2-5(3-8)7-6-4/h2-3H,1H3,(H,6,7)
• InChIKey: CZAZDIRRZHGKBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1H-pyrazole-5-carbaldehyde; 5-methyl-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 5-methyl-2H-pyrazole-3-carbaldehyde; 5-methyl-1H-pyrazole-3-carbaldehyde
• Synonyms: 3-Methyl-1H-pyrazole-5-carbaldehyde; 5-methyl-1H-pyrazole-3-carbaldehyde

Database IDs

• CAS Number: 3273-44-7
• MDL Number: MFCD09055186; MFCD00159629
• PubChem SID: 160979156
• PubChem CID: 4560244

CALCULATED PROPERTIES

• Acid pKa: 10.839463
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8640261
• LogD (pH = 7.4): 0.8638825
• Log P: 0.86403656
• Molar Refractivity: 31.0939 cm^3
• Polarizability: 10.830171 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%