1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one hydrate

• ChemBase ID: 310219
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: c1(c(nn(c1)C)C)C(=O)C.O
• Canonical SMILES: Cn1nc(c(c1)C(=O)C)C.O
• InChI: InChI=1S/C7H10N2O.H2O/c1-5-7(6(2)10)4-9(3)8-5;/h4H,1-3H3;1H2
• InChIKey: LVLSWCHKWLLVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-one hydrate
• IUPAC Traditional name: 1-(1,3-dimethylpyrazol-4-yl)ethanone hydrate
• Synonyms: 1-(1,3-dimethyl-1H-pyrazol-4-yl)ethanone hydrate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.0899155
• LogD (pH = 7.4): 0.090120934
• Log P: 0.090123564
• Molar Refractivity: 49.9557 cm^3
• Polarizability: 14.410484 Å^3
• Polar Surface Area: 34.89 Å^2