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

• ChemBase ID: 268867
• Molecular Formular: C9H8N4O2
• Molecular Mass: 204.18542
• Monoisotopic Mass: 204.06472552
• SMILES: n1(c(ccn1)N)c1ccc([N+](=O)[O-])cc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1nccc1N
• InChI: InChI=1S/C9H8N4O2/c10-9-5-6-11-12(9)7-1-3-8(4-2-7)13(14)15/h1-6H,10H2
• InChIKey: NORCOSFUIHPSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11641431
• PubChem SID: 164324777
• PubChem CID: 12678771

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2578149
• LogD (pH = 7.4): 1.2593935
• Log P: 1.2594136
• Molar Refractivity: 55.6981 cm^3
• Polarizability: 20.4209 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.34

Product Information

• Purity: 95%