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

• ChemBase ID: 84508
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: n1c(c(cn1C)Cl)C=O
• Canonical SMILES: O=Cc1nn(cc1Cl)C
• InChI: InChI=1S/C5H5ClN2O/c1-8-2-4(6)5(3-9)7-8/h2-3H,1H3
• InChIKey: MLGDASSMRFJUMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1-methyl-1H-pyrazole-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-1-methylpyrazole-3-carbaldehyde
• Synonyms: 4-Chloro-1-methyl-1H-pyrazole-3-carboxaldehyde; 4-chloro-1-methyl-1H-pyrazole-3-carbaldehyde

Database IDs

• CAS Number: 175204-81-6
• MDL Number: MFCD00103234
• PubChem SID: 162071624
• PubChem CID: 2782153

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3921957
• LogD (pH = 7.4): 1.3921959
• Log P: 1.392196
• Molar Refractivity: 45.965 cm^3
• Polarizability: 12.814498 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.907

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%