1-(3-bromophenyl)-3-tert-butyl-1H-pyrazol-5-amine

• ChemBase ID: 812050
• Molecular Formular: C13H16BrN3
• Molecular Mass: 294.19024
• Monoisotopic Mass: 293.05275953
• SMILES: Nc1n(nc(c1)C(C)(C)C)c1cc(ccc1)Br
• Canonical SMILES: Brc1cccc(c1)n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C13H16BrN3/c1-13(2,3)11-8-12(15)17(16-11)10-6-4-5-9(14)7-10/h4-8H,15H2,1-3H3
• InChIKey: HWIOMBXSAUXKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromophenyl)-3-tert-butyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(3-bromophenyl)-5-tert-butylpyrazol-3-amine
• Synonyms: 2-(3-BROMO-PHENYL)-5-TERT-BUTYL-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 872171-45-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.013313
• LogD (pH = 7.4): 4.0190153
• Log P: 4.0190887
• Molar Refractivity: 74.2901 cm^3
• Polarizability: 28.519993 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%