1-[(4-nitrophenyl)methyl]-1H-pyrazole

• ChemBase ID: 66480
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: n1(nccc1)Cc1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C10H9N3O2/c14-13(15)10-4-2-9(3-5-10)8-12-7-1-6-11-12/h1-7H,8H2
• InChIKey: ZFWQFBNNHCBSFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-nitrophenyl)methyl]-1H-pyrazole
• IUPAC Traditional name: 1-[(4-nitrophenyl)methyl]pyrazole
• Synonyms: 1-(4-Nitrobenzyl)-1H-pyrazole

Database IDs

• CAS Number: 110525-57-0
• MDL Number: MFCD05995592
• PubChem SID: 162032218
• PubChem CID: 973663

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.06544
• LogD (pH = 7.4): 2.0655615
• Log P: 2.0655632
• Molar Refractivity: 65.8945 cm^3
• Polarizability: 20.37009 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%