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

• ChemBase ID: 238893
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: n1(nccc1C)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)n1nccc1C
• InChI: InChI=1S/C10H9BrN2/c1-8-5-6-12-13(8)10-4-2-3-9(11)7-10/h2-7H,1H3
• InChIKey: SOKRUOCNOJWGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15527656
• PubChem SID: 164294803
• PubChem CID: 53415542

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.027207
• LogD (pH = 7.4): 3.0273762
• Log P: 3.0273783
• Molar Refractivity: 57.1922 cm^3
• Polarizability: 21.878963 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.414

Product Information

• Purity: 95%