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

• ChemBase ID: 283462
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: c1(n(ncc1Cl)C)C=O
• Canonical SMILES: Cn1ncc(c1C=O)Cl
• InChI: InChI=1S/C5H5ClN2O/c1-8-5(3-9)4(6)2-7-8/h2-3H,1H3
• InChIKey: JGARVIIOTXNVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00460467
• PubChem SID: 180668993
• PubChem CID: 7020586

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.637652
• LogD (pH = 7.4): 0.637654
• Log P: 0.637654
• Molar Refractivity: 46.2277 cm^3
• Polarizability: 12.813894 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.728

Product Information

• Purity: 95%