4-bromo-5-(methoxymethyl)-3-methyl-1H-pyrazole

• ChemBase ID: 309025
• Molecular Formular: C6H9BrN2O
• Molecular Mass: 205.05246
• Monoisotopic Mass: 203.98982492
• SMILES: c1(c([nH]nc1C)COC)Br
• Canonical SMILES: COCc1[nH]nc(c1Br)C
• InChI: InChI=1S/C6H9BrN2O/c1-4-6(7)5(3-10-2)9-8-4/h3H2,1-2H3,(H,8,9)
• InChIKey: UXQSDVYMXCEJHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-(methoxymethyl)-3-methyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-(methoxymethyl)-5-methyl-2H-pyrazole
• Synonyms: 4-bromo-5-(methoxymethyl)-3-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD20502768

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.97308934
• LogD (pH = 7.4): 0.97332686
• Log P: 0.97333044
• Molar Refractivity: 43.4043 cm^3
• Polarizability: 16.237867 Å^3
• Polar Surface Area: 37.91 Å^2