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

• ChemBase ID: 59313
• Molecular Formular: C11H20N2O2
• Molecular Mass: 212.2887
• Monoisotopic Mass: 212.15247789
• SMILES: n1(nc(cc1C)C)CC(OCC)OCC
• Canonical SMILES: CCOC(Cn1nc(cc1C)C)OCC
• InChI: InChI=1S/C11H20N2O2/c1-5-14-11(15-6-2)8-13-10(4)7-9(3)12-13/h7,11H,5-6,8H2,1-4H3
• InChIKey: UADNAQKXUCTGGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08274973
• PubChem SID: 162064076
• PubChem CID: 25247423

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6748328
• LogD (pH = 7.4): 1.6775457
• Log P: 1.6775804
• Molar Refractivity: 71.0244 cm^3
• Polarizability: 23.020235 Å^3
• Polar Surface Area: 36.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false