4-bromo-1-(2-phenylethyl)-1H-pyrazole

• ChemBase ID: 282719
• Molecular Formular: C11H11BrN2
• Molecular Mass: 251.12244
• Monoisotopic Mass: 250.01056036
• SMILES: n1n(cc(c1)Br)CCc1ccccc1
• Canonical SMILES: Brc1cnn(c1)CCc1ccccc1
• InChI: InChI=1S/C11H11BrN2/c12-11-8-13-14(9-11)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2
• InChIKey: UKNXOODQHSSASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(2-phenylethyl)-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-(2-phenylethyl)pyrazole
• Synonyms: 4-bromo-1-(2-phenylethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD12824330
• PubChem SID: 180668250
• PubChem CID: 51892117

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1829696
• LogD (pH = 7.4): 3.1829925
• Log P: 3.182993
• Molar Refractivity: 71.9518 cm^3
• Polarizability: 23.002401 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.31

Product Information

• Purity: 95%