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

• ChemBase ID: 92368
• Molecular Formular: C4H5N3O2
• Molecular Mass: 127.1014
• Monoisotopic Mass: 127.03817642
• SMILES: n1c(c(c[nH]1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1c[nH]nc1C
• InChI: InChI=1S/C4H5N3O2/c1-3-4(7(8)9)2-5-6-3/h2H,1H3,(H,5,6)
• InChIKey: WTZYTQJELOHMMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-nitro-1H-pyrazole; 3-methyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 3-ME-4-NO2 pyrazole; 3-methyl-4-nitro-1H-pyrazole
• Synonyms: 5-methyl-4-nitro-1H-pyrazole; 5-Methyl-4-nitro-1H-pyrazole; 3-Methyl-4-nitro-1H-pyrazole; 3-Methyl-4-nitro-1H-pyrazole; 3-甲基-4-硝基吡唑

Database IDs

• CAS Number: 5334-39-4
• MDL Number: MFCD00037864
• PubChem SID: 162079066
• PubChem CID: 79255

CALCULATED PROPERTIES

• Acid pKa: 10.881266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41697043
• LogD (pH = 7.4): 0.41683543
• Log P: 0.41697532
• Molar Refractivity: 31.2156 cm^3
• Polarizability: 10.916942 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C; 131-134°C; 131-134°C
• Boiling Point: 325°C; 325°C
• Hydrophobicity(logP): 0.653

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: UQ7435000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%