4-(4-nitro-1H-pyrazol-3-yl)pyridine

• ChemBase ID: 281282
• Molecular Formular: C8H6N4O2
• Molecular Mass: 190.15884
• Monoisotopic Mass: 190.04907545
• SMILES: c1([N+](=O)[O-])c(n[nH]c1)c1ccncc1
• Canonical SMILES: [O-][N+](=O)c1c[nH]nc1c1ccncc1
• InChI: InChI=1S/C8H6N4O2/c13-12(14)7-5-10-11-8(7)6-1-3-9-4-2-6/h1-5H,(H,10,11)
• InChIKey: QNIYLJZNEUCTHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitro-1H-pyrazol-3-yl)pyridine
• IUPAC Traditional name: 4-(4-nitro-1H-pyrazol-3-yl)pyridine
• Synonyms: 4-(4-nitro-1H-pyrazol-3-yl)pyridine

Database IDs

• MDL Number: MFCD14657953
• PubChem SID: 180666813
• PubChem CID: 54595397

CALCULATED PROPERTIES

• Acid pKa: 9.452733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0306486
• LogD (pH = 7.4): 1.0289817
• Log P: 1.0328172
• Molar Refractivity: 49.6774 cm^3
• Polarizability: 19.076147 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 1.17

Product Information

• Purity: 95%