3,5-dimethyl-4-(phenylsulfanyl)-1H-pyrazole

• ChemBase ID: 113125
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c1(c([nH]nc1C)C)Sc1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1Sc1ccccc1)C
• InChI: InChI=1S/C11H12N2S/c1-8-11(9(2)13-12-8)14-10-6-4-3-5-7-10/h3-7H,1-2H3,(H,12,13)
• InChIKey: APXWHRBKXVTMIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(phenylsulfanyl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-4-(phenylsulfanyl)-1H-pyrazole
• Synonyms: 3,5-Dimethyl-4-phenylsulfanyl-1H-pyrazole

Database IDs

• CAS Number: 127788-13-0
• MDL Number: MFCD00660337
• PubChem SID: 162097703
• PubChem CID: 703428

CALCULATED PROPERTIES

• Acid pKa: 14.695193
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7958407
• LogD (pH = 7.4): 2.7970948
• Log P: 2.7971108
• Molar Refractivity: 62.1707 cm^3
• Polarizability: 23.304575 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.262

Product Information

• Purity: 95+%