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

• ChemBase ID: 309456
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: c1(c(c(n[nH]1)C)Cl)C=O
• Canonical SMILES: O=Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C5H5ClN2O/c1-3-5(6)4(2-9)8-7-3/h2H,1H3,(H,7,8)
• InChIKey: CWDZFQGMGASNOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methyl-1H-pyrazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-5-methyl-2H-pyrazole-3-carbaldehyde
• Synonyms: 4-chloro-3-methyl-1H-pyrazole-5-carbaldehyde

Database IDs

• CAS Number: 1050642-24-4
• MDL Number: MFCD16556147

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.64519465
• LogD (pH = 7.4): 0.6358195
• Log P: 0.64534813
• Molar Refractivity: 35.6032 cm^3
• Polarizability: 12.816156 Å^3
• Polar Surface Area: 45.75 Å^2