4-bromo-3-(4-methylphenyl)-1H-pyrazole

• ChemBase ID: 238223
• Molecular Formular: C10H9BrN2
• Molecular Mass: 237.09586
• Monoisotopic Mass: 235.9949103
• SMILES: c1(c(c[nH]n1)Br)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]cc1Br
• InChI: InChI=1S/C10H9BrN2/c1-7-2-4-8(5-3-7)10-9(11)6-12-13-10/h2-6H,1H3,(H,12,13)
• InChIKey: FBRBWMSEHFZTHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11855866
• PubChem SID: 164294133
• PubChem CID: 46739339

CALCULATED PROPERTIES

• Acid pKa: 13.827086
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5926268
• LogD (pH = 7.4): 3.5926788
• Log P: 3.5926795
• Molar Refractivity: 57.1736 cm^3
• Polarizability: 22.537342 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 3.625

Product Information

• Purity: 95%