5-chloro-1-(3-chlorophenyl)-3-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 55950
• Molecular Formular: C11H8Cl2N2O
• Molecular Mass: 255.10002
• Monoisotopic Mass: 254.00136825
• SMILES: n1(c(c(c(n1)C)C=O)Cl)c1cc(Cl)ccc1
• Canonical SMILES: O=Cc1c(C)nn(c1Cl)c1cccc(c1)Cl
• InChI: InChI=1S/C11H8Cl2N2O/c1-7-10(6-16)11(13)15(14-7)9-4-2-3-8(12)5-9/h2-6H,1H3
• InChIKey: YSHYNOWWLSEUKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(3-chlorophenyl)-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-chloro-1-(3-chlorophenyl)-3-methylpyrazole-4-carbaldehyde
• Synonyms: 5-Chloro-1-(3-chlorophenyl)-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03980997
• PubChem SID: 162060713
• PubChem CID: 2363724

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.825999
• LogD (pH = 7.4): 2.8260365
• Log P: 2.826037
• Molar Refractivity: 65.2059 cm^3
• Polarizability: 24.884676 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.918

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%