5-chloro-3-ethyl-1-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 275503
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: c1(c(n(nc1CC)C)Cl)C=O
• Canonical SMILES: CCc1nn(c(c1C=O)Cl)C
• InChI: InChI=1S/C7H9ClN2O/c1-3-6-5(4-11)7(8)10(2)9-6/h4H,3H2,1-2H3
• InChIKey: LUCGECGIPOLQDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-ethyl-1-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-3-ethyl-1-methylpyrazole-4-carbaldehyde
• Synonyms: 5-chloro-3-ethyl-1-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 128564-56-7
• MDL Number: MFCD03788964
• PubChem SID: 164331413
• PubChem CID: 2757508

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2644956
• LogD (pH = 7.4): 1.2645687
• Log P: 1.2645695
• Molar Refractivity: 55.5697 cm^3
• Polarizability: 16.382072 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 1.526

Product Information

• Purity: 95%