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

• ChemBase ID: 240394
• Molecular Formular: C10H16N2O2
• Molecular Mass: 196.24624
• Monoisotopic Mass: 196.12117776
• SMILES: c1(c(nn(c1C)CCOC)C)C(=O)C
• Canonical SMILES: COCCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C10H16N2O2/c1-7-10(9(3)13)8(2)12(11-7)5-6-14-4/h5-6H2,1-4H3
• InChIKey: GMRIBPHVOLHNPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16861486
• PubChem SID: 164296304
• PubChem CID: 62727070

CALCULATED PROPERTIES

• Acid pKa: 15.325713
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.24210425
• LogD (pH = 7.4): 0.24270175
• Log P: 0.24270938
• Molar Refractivity: 66.1489 cm^3
• Polarizability: 20.557423 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31 - 33°C
• Hydrophobicity(logP): 0.588

Product Information

• Purity: 95%