4-methanesulfonyl-1H-pyrazole

• ChemBase ID: 309244
• Molecular Formular: C4H6N2O2S
• Molecular Mass: 146.16764
• Monoisotopic Mass: 146.01499844
• SMILES: S(=O)(=O)(c1c[nH]nc1)C
• Canonical SMILES: CS(=O)(=O)c1c[nH]nc1
• InChI: InChI=1S/C4H6N2O2S/c1-9(7,8)4-2-5-6-3-4/h2-3H,1H3,(H,5,6)
• InChIKey: YELJBNQMOADGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-1H-pyrazole
• IUPAC Traditional name: 4-methanesulfonyl-1H-pyrazole
• Synonyms: 4-(methylsulfonyl)-1H-pyrazole

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.88478327
• LogD (pH = 7.4): -1.0466144
• Log P: -0.88226163
• Molar Refractivity: 33.749 cm^3
• Polarizability: 13.228798 Å^3
• Polar Surface Area: 62.82 Å^2