3-(2-Methyl-2-Propanyl)-1-(4-Nitrophenyl)-1H-Pyrazol-5-Amine
[CAS# 251658-55-6]

Identification

• Name: 3-(2-Methyl-2-Propanyl)-1-(4-Nitrophenyl)-1H-Pyrazol-5-Amine
• Synonyms: 1H-PYRAZOL-5-AMINE,3-(1,1-DIMETHYLETHYL)-1-(4-NITROPHENYL)-; ZINC01126443
• Molecular Formula: C₁₃H₁₆N₄O₂
• Molecular Weight: 260.29
• CAS Registry Number: 251658-55-6
• SMILES: [O-][N+](=O)c2ccc(n1nc(cc1N)C(C)(C)C)cc2
• 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

Properties

• Density: 1.268g/cm³ (Cal.)
• Melting point: 164-167°C (Expl.)
• Boiling point: 431.719°C at 760 mmHg (Cal.)
• Flash point: 214.896°C (Cal.)
• Refractive index: 1.618 (Cal.)

References

• (1): J. N. Low, J. Cobo, R. Abonia, J. Quiroga and C. Glidewell. 5-Amino-3-tert-butyl-1-(4-nitrophenyl)-1H-pyrazole forms hydrogen-bonded sheets of alternating R\bf 2\bf 2(20) and R\bf 6\bf 6(32) rings, Acta Cryst. (2004). C60, o194-o195