1-(2-methylphenyl)-3-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 254677
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: n1(nc(cc1N)c1ccccc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1nc(cc1N)c1ccccc1
• InChI: InChI=1S/C16H15N3/c1-12-7-5-6-10-15(12)19-16(17)11-14(18-19)13-8-3-2-4-9-13/h2-11H,17H2,1H3
• InChIKey: IVFBWMHWCNBAAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00587589
• PubChem SID: 164310587
• PubChem CID: 12049974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8645322
• LogD (pH = 7.4): 3.8659089
• Log P: 3.8659265
• Molar Refractivity: 78.1788 cm^3
• Polarizability: 31.389896 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109 - 111°C
• Hydrophobicity(logP): 4.009

Product Information

• Purity: 95%