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

• ChemBase ID: 812249
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: Nc1[nH]nc(c1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: Nc1[nH]nc(c1)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H8N4O2/c10-9-5-8(11-12-9)6-1-3-7(4-2-6)13(14)15/h1-5H,(H3,10,11,12)
• InChIKey: UTUMMZUJYKIHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-(4-nitrophenyl)-2H-pyrazol-3-amine
• Synonyms: 5-(4-NITROPHENYL)-2H-PYRAZOL-3-YLAMINE

Database IDs

• CAS Number: 78583-83-2

CALCULATED PROPERTIES

• Acid pKa: 14.140642
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.507521
• LogD (pH = 7.4): 1.5108125
• Log P: 1.5108547
• Molar Refractivity: 54.7838 cm^3
• Polarizability: 21.080397 Å^3
• Polar Surface Area: 97.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%