1-(2,4-dimethylphenyl)-3-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 254862
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: n1(nc(cc1N)c1ccccc1)c1c(cc(cc1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C)n1nc(cc1N)c1ccccc1
• InChI: InChI=1S/C17H17N3/c1-12-8-9-16(13(2)10-12)20-17(18)11-15(19-20)14-6-4-3-5-7-14/h3-11H,18H2,1-2H3
• InChIKey: WWHPUCFZLVPWMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethylphenyl)-3-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(2,4-dimethylphenyl)-5-phenylpyrazol-3-amine
• Synonyms: 1-(2,4-dimethylphenyl)-3-phenyl-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD08445055
• PubChem SID: 164310772
• PubChem CID: 16228477

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 4.3779535
• LogD (pH = 7.4): 4.37933
• Log P: 4.379348
• Molar Refractivity: 83.22 cm^3
• Polarizability: 33.151787 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 4.508

Product Information

• Purity: 95%