3,4-dinitro-1H-pyrazole

• ChemBase ID: 37917
• Molecular Formular: C3H2N4O4
• Molecular Mass: 158.07238
• Monoisotopic Mass: 158.00760456
• SMILES: c1(c([N+](=O)[O-])c[nH]n1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1n[nH]cc1[N+](=O)[O-]
• InChI: InChI=1S/C3H2N4O4/c8-6(9)2-1-4-5-3(2)7(10)11/h1H,(H,4,5)
• InChIKey: VXMCBBMNFIAYQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dinitro-1H-pyrazole
• IUPAC Traditional name: 3,4-dinitro-1H-pyrazole
• Synonyms: 3,4-Dinitro-1H-pyrazole

Database IDs

• CAS Number: 38858-92-3
• MDL Number: MFCD00159604; MFCD08559264
• PubChem SID: 161001224
• PubChem CID: 3620736

CALCULATED PROPERTIES

• Acid pKa: 8.354568
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7518555
• LogD (pH = 7.4): 0.7518357
• Log P: 0.75185573
• Molar Refractivity: 32.6999 cm^3
• Polarizability: 11.364281 Å^3
• Polar Surface Area: 114.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false