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

• ChemBase ID: 6298
• Molecular Formular: C9H7N3O2
• Molecular Mass: 189.17078
• Monoisotopic Mass: 189.05382648
• SMILES: [N+](=O)(c1ccc(c2n[nH]cc2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C9H7N3O2/c13-12(14)8-3-1-7(2-4-8)9-5-6-10-11-9/h1-6H,(H,10,11)
• InChIKey: IPIYADCDDIUVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)-1H-pyrazole
• IUPAC Traditional name: 3-(4-nitrophenyl)-1H-pyrazole
• Synonyms: 3-(4-nitrophenyl)-1H-pyrazole; 3-(4-Nitrophenyl)-1H-pyrazole; 3-(4-NITROPHENYL)PYRAZOLE; 3-(4-硝基苯基)-1H-吡唑

Database IDs

• CAS Number: 20583-31-7
• MDL Number: MFCD00665859
• PubChem SID: 160969693
• PubChem CID: 2737071

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.675535
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2503707
• LogD (pH = 7.4): 2.2504883
• Log P: 2.2504897
• Molar Refractivity: 50.8301 cm^3
• Polarizability: 19.939545 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.27
• LOG S: -2.03
• Solubility (Water): 1.75e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 194-195°C; 195 - 197 °C; 195-197°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: > 95%; >95%; 97%; 98%

DETAILS

DrugBank - DB08695

Drug information: experimental