3-tert-butyl-1-(4-nitrophenyl)-1H-pyrazol-5-amine

• ChemBase ID: 812042
• Molecular Formular: C13H16N4O2
• Molecular Mass: 260.29174
• Monoisotopic Mass: 260.12732577
• SMILES: n1(nc(cc1N)C(C)(C)C)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1nc(cc1N)C(C)(C)C
• InChI: InChI=1S/C13H16N4O2/c1-13(2,3)11-8-12(14)16(15-11)9-4-6-10(7-5-9)17(18)19/h4-8H,14H2,1-3H3
• InChIKey: WVQSWOBETMRYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-(4-nitrophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-tert-butyl-2-(4-nitrophenyl)pyrazol-3-amine
• Synonyms: 3-TERT-BUTYL-1-(4-NITROPHENYL)-1H-PYRAZOL-5-AMINE

Database IDs

• CAS Number: 251658-55-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1845403
• LogD (pH = 7.4): 3.1902468
• Log P: 3.1903203
• Molar Refractivity: 72.9878 cm^3
• Polarizability: 27.68671 Å^3
• Polar Surface Area: 86.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%