3-methyl-1,4-diphenyl-1H-pyrazol-5-amine

• ChemBase ID: 235142
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: c1(n(nc(c1c1ccccc1)C)c1ccccc1)N
• Canonical SMILES: Cc1nn(c(c1c1ccccc1)N)c1ccccc1
• InChI: InChI=1S/C16H15N3/c1-12-15(13-8-4-2-5-9-13)16(17)19(18-12)14-10-6-3-7-11-14/h2-11H,17H2,1H3
• InChIKey: DMKCZUXCQWLBOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,4-diphenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2,4-diphenylpyrazol-3-amine
• Synonyms: 3-methyl-1,4-diphenyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 58314-81-1
• MDL Number: MFCD00140635
• PubChem SID: 164291052
• PubChem CID: 619285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0923414
• LogD (pH = 7.4): 3.0979528
• Log P: 3.0980248
• Molar Refractivity: 78.1011 cm^3
• Polarizability: 31.387962 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 3.269

Product Information

• Purity: 95%