5-(4-chloro-3-nitrophenyl)-1H-pyrazole

• ChemBase ID: 39582
• Molecular Formular: C9H6ClN3O2
• Molecular Mass: 223.61584
• Monoisotopic Mass: 223.01485413
• SMILES: c1(ccc(cc1[N+](=O)[O-])c1[nH]ncc1)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)c1ccn[nH]1
• InChI: InChI=1S/C9H6ClN3O2/c10-7-2-1-6(5-9(7)13(14)15)8-3-4-11-12-8/h1-5H,(H,11,12)
• InChIKey: VRIZLQCYTFMVBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3-nitrophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(4-chloro-3-nitrophenyl)-2H-pyrazole
• Synonyms: 5-(4-Chloro-3-nitrophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00139952
• PubChem SID: 161002889
• PubChem CID: 2764602

CALCULATED PROPERTIES

• Acid pKa: 13.501939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3885353
• LogD (pH = 7.4): 2.3886828
• Log P: 2.3886852
• Molar Refractivity: 56.8886 cm^3
• Polarizability: 21.86077 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142 °C; 140-142°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%