1-(4-nitrophenyl)-1H-pyrazole

• ChemBase ID: 66472
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1(nccc1)c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C9H7N3O2/c13-12(14)9-4-2-8(3-5-9)11-7-1-6-10-11/h1-7H
• InChIKey: PNWPAZGIVRZAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-1H-pyrazole
• IUPAC Traditional name: PYRAZOLE1pnitrophenyl
• Synonyms: 1-(4-Nitrophenyl)-1H-pyrazole

Database IDs

• CAS Number: 3463-30-7
• MDL Number: MFCD00187828
• PubChem SID: 162032210
• PubChem CID: 605059

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9989914
• LogD (pH = 7.4): 1.9990478
• Log P: 1.9990485
• Molar Refractivity: 50.7402 cm^3
• Polarizability: 19.272585 Å^3
• Polar Surface Area: 60.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%