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

• ChemBase ID: 12490
• Molecular Formular: C16H16N4
• Molecular Mass: 264.32504
• Monoisotopic Mass: 264.13749653
• SMILES: c1(cc(n(n1)c1ccc(cc1)C)N)c1ccc(cc1)N
• Canonical SMILES: Cc1ccc(cc1)n1nc(cc1N)c1ccc(cc1)N
• InChI: InChI=1S/C16H16N4/c1-11-2-8-14(9-3-11)20-16(18)10-15(19-20)12-4-6-13(17)7-5-12/h2-10H,17-18H2,1H3
• InChIKey: MFTHPFSYPRDVIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-aminophenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-aminophenyl)-2-(4-methylphenyl)pyrazol-3-amine
• Synonyms: 5-(4-Amino-phenyl)-2-p-tolyl-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD00591600
• PubChem SID: 160975797
• PubChem CID: 786192

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.031252
• LogD (pH = 7.4): 3.0369277
• Log P: 3.0370004
• Molar Refractivity: 82.8792 cm^3
• Polarizability: 32.482517 Å^3
• Polar Surface Area: 69.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false