3-(4-phenylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 30033
• Molecular Formular: C15H13N3
• Molecular Mass: 235.28382
• Monoisotopic Mass: 235.11094743
• SMILES: c1c(n[nH]c1N)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Nc1[nH]nc(c1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C15H13N3/c16-15-10-14(17-18-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-10H,(H3,16,17,18)
• InChIKey: PMNPUUUDKHRGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-phenylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-phenylphenyl)-2H-pyrazol-3-amine
• Synonyms: 3-[1,1'-Biphenyl]-4-yl-1H-pyrazol-5-ylamine; 3-([1,1'-biphenyl]-4-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD00981600
• PubChem SID: 160993340
• PubChem CID: 804450

CALCULATED PROPERTIES

• Acid pKa: 14.292237
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2132442
• LogD (pH = 7.4): 3.2180345
• Log P: 3.218096
• Molar Refractivity: 73.5995 cm^3
• Polarizability: 30.354727 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: > 250 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%