1-(4-bromophenyl)-3,5-dimethyl-1H-pyrazole

• ChemBase ID: 77468
• Molecular Formular: C11H11BrN2
• Molecular Mass: 251.12244
• Monoisotopic Mass: 250.01056036
• SMILES: n1c(cc(n1c1ccc(cc1)Br)C)C
• Canonical SMILES: Brc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C11H11BrN2/c1-8-7-9(2)14(13-8)11-5-3-10(12)4-6-11/h3-7H,1-2H3
• InChIKey: ATCMNDCOEJOOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-3,5-dimethyl-1H-pyrazole
• IUPAC Traditional name: 1-(4-bromophenyl)-3,5-dimethylpyrazole
• Synonyms: 1-(4-bromophenyl)-3,5-dimethyl-1H-pyrazole; 1-(4-Bromophenyl)-3,5-dimethyl-1H-pyrazole 97%

Database IDs

• CAS Number: 62546-27-4
• MDL Number: MFCD09817558
• PubChem SID: 162042340
• PubChem CID: 24229761

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.157434
• LogD (pH = 7.4): 3.158732
• Log P: 3.1587484
• Molar Refractivity: 61.7837 cm^3
• Polarizability: 23.630196 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.683

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%; 97%