3,5-dinitro-1H-pyrazole

• ChemBase ID: 36945
• Molecular Formular: C3H2N4O4
• Molecular Mass: 158.07238
• Monoisotopic Mass: 158.00760456
• SMILES: [nH]1c(cc(n1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1[nH]nc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C3H2N4O4/c8-6(9)2-1-3(5-4-2)7(10)11/h1H,(H,4,5)
• InChIKey: UKZXCZWGGXVKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dinitro-1H-pyrazole
• IUPAC Traditional name: 3,5-dinitro-1H-pyrazole
• Synonyms: 3,5-Dinitro-1H-pyrazole

Database IDs

• CAS Number: 38858-89-8
• MDL Number: MFCD06618360
• PubChem SID: 161000252
• PubChem CID: 142323

CALCULATED PROPERTIES

• Acid pKa: 4.8771267
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16786332
• LogD (pH = 7.4): -0.72163135
• Log P: 0.8411467
• Molar Refractivity: 33.9616 cm^3
• Polarizability: 11.366718 Å^3
• Polar Surface Area: 120.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false