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

• ChemBase ID: 12309
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: c1(c2ccc(cc2)[N+](=O)[O-])cn[nH]c1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C9H7N3O2/c13-12(14)9-3-1-7(2-4-9)8-5-10-11-6-8/h1-6H,(H,10,11)
• InChIKey: VTNBVJYDTGBDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 114474-26-9
• MDL Number: MFCD04037972
• PubChem SID: 160975616
• PubChem CID: 2761097

CALCULATED PROPERTIES

• Acid pKa: 14.442788
• 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: 19.940136 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 1.968

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95%