5-(3-bromophenyl)-1-methyl-1H-pyrazole

• ChemBase ID: 101423
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: c1(n(ncc1)C)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C10H9BrN2/c1-13-10(5-6-12-13)8-3-2-4-9(11)7-8/h2-7H,1H3
• InChIKey: RIYUQLBSAMXENJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-bromophenyl)-1-methyl-1H-pyrazole
• IUPAC Traditional name: 5-(3-bromophenyl)-1-methylpyrazole
• Synonyms: 5-(3-bromophenyl)-1-methyl-1H-pyrazole

Database IDs

• CAS Number: 425379-69-7
• MDL Number: MFCD09065005
• PubChem SID: 162089153
• PubChem CID: 22329560

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7369664
• LogD (pH = 7.4): 2.7370834
• Log P: 2.7370849
• Molar Refractivity: 67.5979 cm^3
• Polarizability: 22.516216 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%