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

• ChemBase ID: 240247
• Molecular Formular: C10H18N2O3S
• Molecular Mass: 246.32652
• Monoisotopic Mass: 246.10381345
• SMILES: c1(c(nn(c1C)CCS(=O)(=O)C)C)C(O)C
• Canonical SMILES: CC(c1c(C)nn(c1C)CCS(=O)(=O)C)O
• InChI: InChI=1S/C10H18N2O3S/c1-7-10(9(3)13)8(2)12(11-7)5-6-16(4,14)15/h9,13H,5-6H2,1-4H3
• InChIKey: SNCYYFGPEGCHOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16862156
• PubChem SID: 164296157
• PubChem CID: 62729995

CALCULATED PROPERTIES

• Acid pKa: 14.473282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9405952
• LogD (pH = 7.4): -0.93906444
• Log P: -0.93904483
• Molar Refractivity: 74.0047 cm^3
• Polarizability: 24.714981 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.117

Product Information

• Purity: 95%