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

• ChemBase ID: 59319
• Molecular Formular: C11H19BrN2O2
• Molecular Mass: 291.18476
• Monoisotopic Mass: 290.06298986
• SMILES: n1(nc(c(c1C)Br)C)CC(OCC)OCC
• Canonical SMILES: CCOC(Cn1nc(c(c1C)Br)C)OCC
• InChI: InChI=1S/C11H19BrN2O2/c1-5-15-10(16-6-2)7-14-9(4)11(12)8(3)13-14/h10H,5-7H2,1-4H3
• InChIKey: IKYOWYAQODKQAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18064623
• PubChem SID: 162064082
• PubChem CID: 51342215

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.445624
• LogD (pH = 7.4): 2.446324
• Log P: 2.446333
• Molar Refractivity: 78.6472 cm^3
• Polarizability: 25.897276 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