1-[1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazol-4-yl]propan-1-one

• ChemBase ID: 248637
• Molecular Formular: C11H18N2O3S
• Molecular Mass: 258.33722
• Monoisotopic Mass: 258.10381345
• SMILES: c1(c(nn(c1C)CCS(=O)(=O)C)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1c(C)nn(c1C)CCS(=O)(=O)C
• InChI: InChI=1S/C11H18N2O3S/c1-5-10(14)11-8(2)12-13(9(11)3)6-7-17(4,15)16/h5-7H2,1-4H3
• InChIKey: LIJPGLDQWUOUAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazol-4-yl]propan-1-one
• IUPAC Traditional name: 1-[1-(2-methanesulfonylethyl)-3,5-dimethylpyrazol-4-yl]propan-1-one
• Synonyms: 1-[1-(2-methanesulfonylethyl)-3,5-dimethyl-1H-pyrazol-4-yl]propan-1-one

Database IDs

• MDL Number: MFCD18014926
• PubChem SID: 164304547
• PubChem CID: 62728569

CALCULATED PROPERTIES

• Acid pKa: 15.914386
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.33069837
• LogD (pH = 7.4): -0.33009446
• Log P: -0.33008674
• Molar Refractivity: 77.7997 cm^3
• Polarizability: 25.997162 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.032

Product Information

• Purity: 95%