1-(2-nitrophenyl)-1H-pyrazole

• ChemBase ID: 32941
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: n1(nccc1)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1n1cccn1
• InChI: InChI=1S/C9H7N3O2/c13-12(14)9-5-2-1-4-8(9)11-7-3-6-10-11/h1-7H
• InChIKey: OHPLOJFVHRTRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(2-nitrophenyl)pyrazole
• Synonyms: 1-(2-Nitrophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD06661759
• PubChem SID: 160996248
• PubChem CID: 605016

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9989941
• LogD (pH = 7.4): 1.9990479
• Log P: 1.9990485
• Molar Refractivity: 51.7444 cm^3
• Polarizability: 19.281996 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%