3-(2-nitrophenyl)-1H-pyrazole

• ChemBase ID: 54283
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1ccc(c(c1)[N+](=O)[O-])c1n[nH]cc1
• Canonical SMILES: [O-][N+](=O)c1ccccc1c1cc[nH]n1
• InChI: InChI=1S/C9H7N3O2/c13-12(14)9-4-2-1-3-7(9)8-5-6-10-11-8/h1-6H,(H,10,11)
• InChIKey: LNRBQCSTNUDDGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-nitrophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(2-nitrophenyl)-1H-pyrazole
• Synonyms: 3-(2-Nitro-phenyl)-1H-pyrazole; 3-(2-Nitrophenyl)-1H-pyrazole

Database IDs

• CAS Number: 59844-05-2
• MDL Number: MFCD00665858
• PubChem SID: 162059046
• PubChem CID: 2737069

CALCULATED PROPERTIES

• Acid pKa: 14.401466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2504385
• LogD (pH = 7.4): 2.250489
• Log P: 2.2504897
• Molar Refractivity: 51.8343 cm^3
• Polarizability: 19.949244 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%