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

• ChemBase ID: 57645
• Molecular Formular: C5H7N3O2
• Molecular Mass: 141.12798
• Monoisotopic Mass: 141.05382648
• SMILES: n1c(c(cn1C)[N+](=O)[O-])C
• Canonical SMILES: Cn1nc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C5H7N3O2/c1-4-5(8(9)10)3-7(2)6-4/h3H,1-2H3
• InChIKey: AKFKERAVXIGUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3920-38-5
• MDL Number: MFCD00464263
• PubChem SID: 162062408
• PubChem CID: 702892

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.4724523
• LogD (pH = 7.4): 0.47246012
• Log P: 0.47246024
• Molar Refractivity: 45.8734 cm^3
• Polarizability: 12.649534 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%