1-methyl-5-(4-nitrophenyl)-1H-pyrazole

• ChemBase ID: 61764
• Molecular Formular: C10H9N3O2
• Molecular Mass: 203.19736
• Monoisotopic Mass: 203.06947654
• SMILES: [N+](=O)(c1ccc(c2n(ncc2)C)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1ccnn1C
• InChI: InChI=1S/C10H9N3O2/c1-12-10(6-7-11-12)8-2-4-9(5-3-8)13(14)15/h2-7H,1H3
• InChIKey: RYDRFLGHCCWBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(4-nitrophenyl)-1H-pyrazole
• IUPAC Traditional name: 1-methyl-5-(4-nitrophenyl)pyrazole
• Synonyms: 1-Methyl-5-(4-nitrophenyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD20444445
• PubChem SID: 162027505
• PubChem CID: 12581094

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9082084
• LogD (pH = 7.4): 1.9083152
• Log P: 1.9083165
• Molar Refractivity: 67.2998 cm^3
• Polarizability: 21.692482 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 95 °C; 92-95°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%