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

• ChemBase ID: 40469
• Molecular Formular: C13H13ClN2OS
• Molecular Mass: 280.77312
• Monoisotopic Mass: 280.04371173
• SMILES: c1(c(n(nc1CSc1ccc(cc1)C)C)Cl)C=O
• Canonical SMILES: O=Cc1c(CSc2ccc(cc2)C)nn(c1Cl)C
• InChI: InChI=1S/C13H13ClN2OS/c1-9-3-5-10(6-4-9)18-8-12-11(7-17)13(14)16(2)15-12/h3-7H,8H2,1-2H3
• InChIKey: YIVAUKVUAKSWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 321526-27-6
• MDL Number: MFCD00794830
• PubChem SID: 162045232
• PubChem CID: 2763511

CALCULATED PROPERTIES

• Molar Refractivity: 88.3894 cm^3
• Polarizability: 28.96449 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.06891
• LogD (pH = 7.4): 3.0689132
• Log P: 3.0689132

PROPERTIES

Physical Property

• Melting Point: 93 - 95 °C; 93-95.5°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%