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

• ChemBase ID: 113267
• Molecular Formular: C11H11ClN2S
• Molecular Mass: 238.73644
• Monoisotopic Mass: 238.03314704
• SMILES: c1(c([nH]nc1C)C)Sc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C11H11ClN2S/c1-7-11(8(2)14-13-7)15-10-5-3-9(12)4-6-10/h3-6H,1-2H3,(H,13,14)
• InChIKey: FABJXTYEJRKXNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 4-[(4-chlorophenyl)sulfanyl]-3,5-dimethyl-2H-pyrazole
• Synonyms: 4-[(4-Chlorophenyl)thio]-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD00703951
• PubChem SID: 162097949
• PubChem CID: 723106

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 14.695285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3998854
• LogD (pH = 7.4): 3.4011395
• Log P: 3.4011555
• Molar Refractivity: 66.9755 cm^3
• Polarizability: 25.157457 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Partition Coefficient: 3.854

Product Information

• Purity: 95+%