4-bromo-3,5-dimethyl-1-phenyl-1H-pyrazole

• ChemBase ID: 101297
• Molecular Formular: C11H11BrN2
• Molecular Mass: 251.12244
• Monoisotopic Mass: 250.01056036
• SMILES: n1(nc(c(c1C)Br)C)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1Br)C)c1ccccc1
• InChI: InChI=1S/C11H11BrN2/c1-8-11(12)9(2)14(13-8)10-6-4-3-5-7-10/h3-7H,1-2H3
• InChIKey: GNXWITGSOFQXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethyl-1-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3,5-dimethyl-1-phenylpyrazole
• Synonyms: 4-bromo-3,5-dimethyl-1-phenyl-1H-pyrazole

Database IDs

• CAS Number: 51294-75-8
• MDL Number: MFCD00462174
• PubChem SID: 162087062
• PubChem CID: 7039162

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1584122
• LogD (pH = 7.4): 3.158744
• Log P: 3.1587484
• Molar Refractivity: 61.7837 cm^3
• Polarizability: 23.641525 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%