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

• ChemBase ID: 312099
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: c1(c(cnn1c1ccc(cc1)C)c1ccccc1)N
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1N)c1ccccc1
• InChI: InChI=1S/C16H15N3/c1-12-7-9-14(10-8-12)19-16(17)15(11-18-19)13-5-3-2-4-6-13/h2-11H,17H2,1H3
• InChIKey: NPSQXXZREWTALG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 895011-47-9
• MDL Number: MFCD06135871

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4794142
• LogD (pH = 7.4): 3.4800677
• Log P: 3.480076
• Molar Refractivity: 78.5508 cm^3
• Polarizability: 31.388355 Å^3
• Polar Surface Area: 43.84 Å^2