3-ethyl-1H-pyrazole-5-carbaldehyde

• ChemBase ID: 309457
• Molecular Formular: C6H8N2O
• Molecular Mass: 124.14052
• Monoisotopic Mass: 124.06366289
• SMILES: n1[nH]c(cc1CC)C=O
• Canonical SMILES: CCc1n[nH]c(c1)C=O
• InChI: InChI=1S/C6H8N2O/c1-2-5-3-6(4-9)8-7-5/h3-4H,2H2,1H3,(H,7,8)
• InChIKey: YJDHAJGVDHPKGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-1H-pyrazole-5-carbaldehyde
• IUPAC Traditional name: 5-ethyl-2H-pyrazole-3-carbaldehyde
• Synonyms: 3-ethyl-1H-pyrazole-5-carbaldehyde

Database IDs

• CAS Number: 518357-38-5
• MDL Number: MFCD20502870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74154675
• LogD (pH = 7.4): 0.7293452
• Log P: 0.7418393
• Molar Refractivity: 35.4253 cm^3
• Polarizability: 12.656523 Å^3
• Polar Surface Area: 45.75 Å^2
• Acid pKa: 8.923809
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%