3,5-dimethyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole

• ChemBase ID: 113266
• Molecular Formular: C12H14N2S
• Molecular Mass: 218.31796
• Monoisotopic Mass: 218.08776946
• SMILES: c1(c([nH]nc1C)C)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C12H14N2S/c1-8-4-6-11(7-5-8)15-12-9(2)13-14-10(12)3/h4-7H,1-3H3,(H,13,14)
• InChIKey: RVMKFXZYJZRTGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-4-[(4-methylphenyl)sulfanyl]-1H-pyrazole
• Synonyms: 3,5-Dimethyl-4-[(4-methylphenyl)thio]-1H-pyrazole

Database IDs

• MDL Number: MFCD01471592
• PubChem SID: 162098003
• PubChem CID: 746386

CALCULATED PROPERTIES

• Acid pKa: 14.699629
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.309262
• LogD (pH = 7.4): 3.310516
• Log P: 3.310532
• Molar Refractivity: 67.2119 cm^3
• Polarizability: 25.069706 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.56

Product Information

• Purity: 95+%