5-chloro-3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 41053
• Molecular Formular: C12H10Cl2N2OS
• Molecular Mass: 301.1916
• Monoisotopic Mass: 299.98908931
• SMILES: c1(c(n(nc1CSc1ccc(Cl)cc1)C)Cl)C=O
• Canonical SMILES: O=Cc1c(CSc2ccc(cc2)Cl)nn(c1Cl)C
• InChI: InChI=1S/C12H10Cl2N2OS/c1-16-12(14)10(6-17)11(15-16)7-18-9-4-2-8(13)3-5-9/h2-6H,7H2,1H3
• InChIKey: ZHDVNQUXXBDRBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00794870
• PubChem SID: 162045816
• PubChem CID: 2763781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1595333
• LogD (pH = 7.4): 3.1595364
• Log P: 3.1595364
• Molar Refractivity: 88.153 cm^3
• Polarizability: 29.109615 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 108 °C; 105-108°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%