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

• ChemBase ID: 235100
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: n1(nccc1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCn1cccn1
• InChI: InChI=1S/C11H12N2/c1-2-5-11(6-3-1)7-10-13-9-4-8-12-13/h1-6,8-9H,7,10H2
• InChIKey: JEXOBLNGJXHXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18889180
• PubChem SID: 164291010
• PubChem CID: 11126737

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.414105
• LogD (pH = 7.4): 2.4142385
• Log P: 2.4142401
• Molar Refractivity: 64.329 cm^3
• Polarizability: 20.273132 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.354

Product Information

• Purity: 95%