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

• ChemBase ID: 271029
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: [N+](=O)(c1cc(c2c[nH]nc2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)c1c[nH]nc1
• InChI: InChI=1S/C9H7N3O2/c13-12(14)9-3-1-2-7(4-9)8-5-10-11-6-8/h1-6H,(H,10,11)
• InChIKey: KLYSLFRVYACGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-nitrophenyl)-1H-pyrazole
• IUPAC Traditional name: 4-(3-nitrophenyl)-1H-pyrazole
• Synonyms: 4-(3-nitrophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD22741328
• PubChem SID: 164326939
• PubChem CID: 66876910

CALCULATED PROPERTIES

• Acid pKa: 14.481848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8645571
• LogD (pH = 7.4): 1.8646383
• Log P: 1.8646394
• Molar Refractivity: 52.2063 cm^3
• Polarizability: 19.939384 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%