1-methyl-4-nitro-1H-pyrazole

• ChemBase ID: 37914
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: c1([N+](=O)[O-])cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C4H5N3O2/c1-6-3-4(2-5-6)7(8)9/h2-3H,1H3
• InChIKey: CZVJIVYLYOVBRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 1-methyl-4-nitropyrazole
• Synonyms: 1-Methyl-4-nitro-1H-pyrazole

Database IDs

• CAS Number: 82208-47-7; 3994-50-1
• MDL Number: MFCD00464261
• PubChem SID: 161001221
• PubChem CID: 19895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.34108958
• LogD (pH = 7.4): 0.34109005
• Log P: 0.34109005
• Molar Refractivity: 41.2819 cm^3
• Polarizability: 10.914245 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 0.199

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%