4-bromo-1-(3-methoxypropyl)-1H-pyrazole

• ChemBase ID: 269663
• Molecular Formular: C7H11BrN2O
• Molecular Mass: 219.07904
• Monoisotopic Mass: 218.00547498
• SMILES: n1n(cc(c1)Br)CCCOC
• Canonical SMILES: COCCCn1cc(cn1)Br
• InChI: InChI=1S/C7H11BrN2O/c1-11-4-2-3-10-6-7(8)5-9-10/h5-6H,2-4H2,1H3
• InChIKey: XWJYPHHYILWMTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(3-methoxypropyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(3-methoxypropyl)pyrazole
• Synonyms: 4-bromo-1-(3-methoxypropyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD12824379
• PubChem SID: 164325573
• PubChem CID: 50989302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1828192
• LogD (pH = 7.4): 1.1828425
• Log P: 1.1828427
• Molar Refractivity: 58.4931 cm^3
• Polarizability: 18.037651 Å^3
• Polar Surface Area: 27.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.526

Product Information

• Purity: 95%