3-(3-iodophenyl)-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 810772
• Molecular Formular: C15H12IN3
• Molecular Mass: 361.18035
• Monoisotopic Mass: 361.0075954
• SMILES: Nc1n(nc(c1)c1cc(ccc1)I)c1ccccc1
• Canonical SMILES: Ic1cccc(c1)c1cc(n(n1)c1ccccc1)N
• InChI: InChI=1S/C15H12IN3/c16-12-6-4-5-11(9-12)14-10-15(17)19(18-14)13-7-2-1-3-8-13/h1-10H,17H2
• InChIKey: BGBSKFFBYFTNEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-iodophenyl)-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(3-iodophenyl)-2-phenylpyrazol-3-amine
• Synonyms: 5-(3-IODO-PHENYL)-2-PHENYL-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 1017781-35-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.280134
• LogD (pH = 7.4): 4.281433
• Log P: 4.2814493
• Molar Refractivity: 86.5001 cm^3
• Polarizability: 34.401356 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%