3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole

• ChemBase ID: 41271
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c1(c(n[nH]c1)C)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1c[nH]nc1C
• InChI: InChI=1S/C11H12N2S/c1-8-3-5-10(6-4-8)14-11-7-12-13-9(11)2/h3-7H,1-2H3,(H,12,13)
• InChIKey: DCGYKOZKXULLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole
• IUPAC Traditional name: 3-methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole
• Synonyms: 3-Methyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD00138929
• PubChem SID: 162046034
• PubChem CID: 1475327

CALCULATED PROPERTIES

• Acid pKa: 14.6153345
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1105509
• LogD (pH = 7.4): 3.1109655
• Log P: 3.1109707
• Molar Refractivity: 62.0622 cm^3
• Polarizability: 23.305616 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122 °C; 120-122°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%