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

• ChemBase ID: 234257
• Molecular Formular: C15H12N4O2
• Molecular Mass: 280.28138
• Monoisotopic Mass: 280.09602564
• SMILES: n1n(c(cc1c1ccc([N+](=O)[O-])cc1)N)c1ccccc1
• Canonical SMILES: Nc1cc(nn1c1ccccc1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H12N4O2/c16-15-10-14(11-6-8-13(9-7-11)19(20)21)17-18(15)12-4-2-1-3-5-12/h1-10H,16H2
• InChIKey: RBMIDRFAHQDIRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357412
• PubChem SID: 164290167
• PubChem CID: 3771611

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.291366
• LogD (pH = 7.4): 3.292475
• Log P: 3.2924893
• Molar Refractivity: 80.4623 cm^3
• Polarizability: 31.352781 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.295

Product Information

• Purity: 95%