4-bromo-1-(2,2-diethoxyethyl)-1H-pyrazole

• ChemBase ID: 59318
• Molecular Formular: C9H15BrN2O2
• Molecular Mass: 263.1316
• Monoisotopic Mass: 262.03168973
• SMILES: n1n(cc(c1)Br)CC(OCC)OCC
• Canonical SMILES: CCOC(Cn1ncc(c1)Br)OCC
• InChI: InChI=1S/C9H15BrN2O2/c1-3-13-9(14-4-2)7-12-6-8(10)5-11-12/h5-6,9H,3-4,7H2,1-2H3
• InChIKey: SJEKPJLQKVGRCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08558462
• PubChem SID: 162064081
• PubChem CID: 19616899

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1153803
• LogD (pH = 7.4): 2.1154013
• Log P: 2.1154015
• Molar Refractivity: 68.906 cm^3
• Polarizability: 22.420109 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