3,5-dimethyl-4-nitro-1H-pyrazole

• ChemBase ID: 33704
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1[nH]c(c(c1C)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1c(C)n[nH]c1C
• InChI: InChI=1S/C5H7N3O2/c1-3-5(8(9)10)4(2)7-6-3/h1-2H3,(H,6,7)
• InChIKey: OFQCJVVJRNPSET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-4-nitro-1H-pyrazole
• Synonyms: 3,5-Dimethyl-4-nitro-1H-pyrazole

Database IDs

• CAS Number: 14531-55-6
• MDL Number: MFCD00052513
• PubChem SID: 160997011
• PubChem CID: 146172

CALCULATED PROPERTIES

• Acid pKa: 9.945708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54829633
• LogD (pH = 7.4): 0.54833037
• Log P: 0.5483455
• Molar Refractivity: 35.8071 cm^3
• Polarizability: 12.65229 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C; 125 - 127 °C
• Hydrophobicity(logP): 0.842

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%