4-bromo-1-(1-phenylethyl)-1H-pyrazole

• ChemBase ID: 245469
• Molecular Formular: C11H11BrN2
• Molecular Mass: 251.12244
• Monoisotopic Mass: 250.01056036
• SMILES: n1(ncc(c1)Br)C(c1ccccc1)C
• Canonical SMILES: Brc1cnn(c1)C(c1ccccc1)C
• InChI: InChI=1S/C11H11BrN2/c1-9(10-5-3-2-4-6-10)14-8-11(12)7-13-14/h2-9H,1H3
• InChIKey: LFCSPMPEKQNHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19102667
• PubChem SID: 164301379
• PubChem CID: 64120426

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3108869
• LogD (pH = 7.4): 3.3109064
• Log P: 3.3109066
• Molar Refractivity: 71.6156 cm^3
• Polarizability: 23.073061 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.48

Product Information

• Purity: 95%