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

• ChemBase ID: 242030
• Molecular Formular: C10H18N2O2
• Molecular Mass: 198.26212
• Monoisotopic Mass: 198.13682783
• SMILES: c1(c(nn(c1C)CCOC)C)C(O)C
• Canonical SMILES: COCCn1nc(c(c1C)C(O)C)C
• InChI: InChI=1S/C10H18N2O2/c1-7-10(9(3)13)8(2)12(11-7)5-6-14-4/h9,13H,5-6H2,1-4H3
• InChIKey: ATRJFSLBWAWGOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16862144
• PubChem SID: 164297940
• PubChem CID: 62729443

CALCULATED PROPERTIES

• Acid pKa: 14.472586
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33277112
• LogD (pH = 7.4): 0.33426797
• Log P: 0.3342871
• Molar Refractivity: 66.9808 cm^3
• Polarizability: 21.107422 Å^3
• Polar Surface Area: 47.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.031

Product Information

• Purity: 95%