1-benzyl-4-nitro-1H-pyrazole

• ChemBase ID: 44376
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: c1cc(ccc1)Cn1ncc(c1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C10H9N3O2/c14-13(15)10-6-11-12(8-10)7-9-4-2-1-3-5-9/h1-6,8H,7H2
• InChIKey: IYZHZCMFLIKMSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 1-benzyl-4-nitropyrazole
• Synonyms: 1-Benzyl-4-nitro-1H-pyrazole

Database IDs

• CAS Number: 88095-61-8
• MDL Number: MFCD03087886
• PubChem SID: 162049139
• PubChem CID: 973645

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.065562
• LogD (pH = 7.4): 2.0655632
• Log P: 2.0655632
• Molar Refractivity: 66.8987 cm^3
• Polarizability: 20.383356 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58 °C; 56-58°C

Safety Information

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

Product Information

• Purity: >95%