4-bromo-1-(2-methoxyethyl)-1H-pyrazole

• ChemBase ID: 272598
• Molecular Formular: C6H9BrN2O
• Molecular Mass: 205.05246
• Monoisotopic Mass: 203.98982492
• SMILES: n1n(cc(c1)Br)CCOC
• Canonical SMILES: COCCn1cc(cn1)Br
• InChI: InChI=1S/C6H9BrN2O/c1-10-3-2-9-5-6(7)4-8-9/h4-5H,2-3H2,1H3
• InChIKey: SJIMZWZHTDHXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(2-methoxyethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(2-methoxyethyl)pyrazole
• Synonyms: 4-bromo-1-(2-methoxyethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD12405645
• PubChem SID: 164328508
• PubChem CID: 23247855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1228606
• LogD (pH = 7.4): 1.1228827
• Log P: 1.122883
• Molar Refractivity: 53.6277 cm^3
• Polarizability: 16.23977 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.278

Product Information

• Purity: 95%