2-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]ethan-1-amine

• ChemBase ID: 265105
• Molecular Formular: C17H16ClN3
• Molecular Mass: 297.78204
• Monoisotopic Mass: 297.10327521
• SMILES: n1n(cc(c1c1ccc(cc1)Cl)CCN)c1ccccc1
• Canonical SMILES: NCCc1cn(nc1c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C17H16ClN3/c18-15-8-6-13(7-9-15)17-14(10-11-19)12-21(20-17)16-4-2-1-3-5-16/h1-9,12H,10-11,19H2
• InChIKey: BAIWUKMVMBQKBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]ethan-1-amine
• IUPAC Traditional name: 2-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]ethanamine
• Synonyms: 2-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]ethan-1-amine

Database IDs

• MDL Number: MFCD11858192
• PubChem SID: 164321015
• PubChem CID: 39872404

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1125886
• LogD (pH = 7.4): 1.9611748
• Log P: 4.1106143
• Molar Refractivity: 87.2171 cm^3
• Polarizability: 35.41951 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.787

Product Information

• Purity: 95%