4-bromo-3-(3,4-dimethylphenyl)-1H-pyrazole

• ChemBase ID: 238319
• Molecular Formular: C11H11BrN2
• Molecular Mass: 251.12244
• Monoisotopic Mass: 250.01056036
• SMILES: c1(c(c[nH]n1)Br)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1Br
• InChI: InChI=1S/C11H11BrN2/c1-7-3-4-9(5-8(7)2)11-10(12)6-13-14-11/h3-6H,1-2H3,(H,13,14)
• InChIKey: JLFDEEFLXIXBIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-(3,4-dimethylphenyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-3-(3,4-dimethylphenyl)-1H-pyrazole
• Synonyms: 4-bromo-3-(3,4-dimethylphenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD14657920
• PubChem SID: 164294229
• PubChem CID: 22032292

CALCULATED PROPERTIES

• Acid pKa: 13.827035
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.106048
• LogD (pH = 7.4): 4.1061
• Log P: 4.106101
• Molar Refractivity: 62.2148 cm^3
• Polarizability: 24.295174 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 4.074

Product Information

• Purity: 95%