1-(2-phenylethyl)-1H-pyrazol-5-amine

• ChemBase ID: 257046
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: n1(c(ccn1)N)CCc1ccccc1
• Canonical SMILES: Nc1ccnn1CCc1ccccc1
• InChI: InChI=1S/C11H13N3/c12-11-6-8-13-14(11)9-7-10-4-2-1-3-5-10/h1-6,8H,7,9,12H2
• InChIKey: HTOHPWARVBNKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-phenylethyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(2-phenylethyl)pyrazol-3-amine
• Synonyms: 1-(2-phenylethyl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD09742444
• PubChem SID: 164312956
• PubChem CID: 16795620

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6708746
• LogD (pH = 7.4): 1.674558
• Log P: 1.6746053
• Molar Refractivity: 68.2827 cm^3
• Polarizability: 21.39411 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 1.527

Product Information

• Purity: 95%