1-(4-methylphenyl)-3-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 279793
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: n1n(c(cc1c1ccccc1)N)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1N)c1ccccc1
• InChI: InChI=1S/C16H15N3/c1-12-7-9-14(10-8-12)19-16(17)11-15(18-19)13-5-3-2-4-6-13/h2-11H,17H2,1H3
• InChIKey: BTKYVBPZOCRERJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 77746-54-4
• MDL Number: MFCD00589678
• PubChem SID: 164335703
• PubChem CID: 5191657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.864524
• LogD (pH = 7.4): 3.8659089
• Log P: 3.8659265
• Molar Refractivity: 78.1788 cm^3
• Polarizability: 31.388416 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.009

Product Information

• Purity: 95%