5-bromo-3-methoxy-1H-pyrazole

• ChemBase ID: 244738
• Molecular Formular: C4H5BrN2O
• Molecular Mass: 176.9993
• Monoisotopic Mass: 175.95852479
• SMILES: n1[nH]c(cc1OC)Br
• Canonical SMILES: COc1cc([nH]n1)Br
• InChI: InChI=1S/C4H5BrN2O/c1-8-4-2-3(5)6-7-4/h2H,1H3,(H,6,7)
• InChIKey: LAQSBAXFMLYKSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-methoxy-1H-pyrazole
• IUPAC Traditional name: 3-bromo-5-methoxy-2H-pyrazole
• Synonyms: 5-bromo-3-methoxy-1H-pyrazole

Database IDs

• MDL Number: MFCD22066197
• PubChem SID: 164300648
• PubChem CID: 71695422

CALCULATED PROPERTIES

• Acid pKa: 12.461025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1833181
• LogD (pH = 7.4): 1.1833204
• Log P: 1.1833242
• Molar Refractivity: 33.9269 cm^3
• Polarizability: 12.761593 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Hydrophobicity(logP): 1.734

Product Information

• Purity: 95%