1-(2-hydroxyethyl)-3,4-dimethyl-1H,6H-pyrano[2,3-c]pyrazol-6-one

• ChemBase ID: 311769
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c12c(c(nn1CCO)C)c(cc(=O)o2)C
• Canonical SMILES: Cc1nn(c2c1c(C)cc(=O)o2)CCO
• InChI: InChI=1S/C10H12N2O3/c1-6-5-8(14)15-10-9(6)7(2)11-12(10)3-4-13/h5,13H,3-4H2,1-2H3
• InChIKey: SJBONIGCGWTTJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-3,4-dimethyl-1H,6H-pyrano[2,3-c]pyrazol-6-one
• IUPAC Traditional name: 1-(2-hydroxyethyl)-3,4-dimethylpyrano[2,3-c]pyrazol-6-one
• Synonyms: 1-(2-hydroxyethyl)-3,4-dimethylpyrano[2,3-c]pyrazol-6(1H)-one

Database IDs

• CAS Number: 67056-25-1
• MDL Number: MFCD03143557

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04117257
• LogD (pH = 7.4): 0.04117343
• Log P: 0.041173443
• Molar Refractivity: 64.8711 cm^3
• Polarizability: 20.397566 Å^3
• Polar Surface Area: 64.35 Å^2