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

• ChemBase ID: 265470
• Molecular Formular: C15H13N3
• Molecular Mass: 235.28382
• Monoisotopic Mass: 235.11094743
• SMILES: c1(c(n[nH]c1N)c1ccccc1)c1ccccc1
• Canonical SMILES: Nc1[nH]nc(c1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H13N3/c16-15-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H3,16,17,18)
• InChIKey: JWPUMLMBTPMEQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01107800
• PubChem SID: 164321380
• PubChem CID: 737137

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.2180629
• Log P: 3.218096
• Molar Refractivity: 73.5995 cm^3
• Polarizability: 30.360893 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.519472
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.215489

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.25

Product Information

• Purity: 95%