1-(2,2-diethoxyethyl)-4-ethyl-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 59315
• Molecular Formular: C13H24N2O2
• Molecular Mass: 240.34186
• Monoisotopic Mass: 240.18377802
• SMILES: n1(nc(c(c1C)CC)C)CC(OCC)OCC
• Canonical SMILES: CCOC(Cn1nc(c(c1C)CC)C)OCC
• InChI: InChI=1S/C13H24N2O2/c1-6-12-10(4)14-15(11(12)5)9-13(16-7-2)17-8-3/h13H,6-9H2,1-5H3
• InChIKey: FPFZYYLOMPTRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2-diethoxyethyl)-4-ethyl-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(2,2-diethoxyethyl)-4-ethyl-3,5-dimethylpyrazole
• Synonyms: 1-(2,2-Diethoxyethyl)-4-ethyl-3,5-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD18064621
• PubChem SID: 162064078
• PubChem CID: 51342213

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6332302
• LogD (pH = 7.4): 2.635541
• Log P: 2.6355703
• Molar Refractivity: 80.6666 cm^3
• Polarizability: 26.619587 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false