1-methyl-4-[(E)-2-nitroethenyl]-1H-pyrazole

• ChemBase ID: 264089
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: [N+](=O)(/C=C/c1cn(nc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C6H7N3O2/c1-8-5-6(4-7-8)2-3-9(10)11/h2-5H,1H3/b3-2+
• InChIKey: QVIOAKYACIEATD-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-[(E)-2-nitroethenyl]-1H-pyrazole
• IUPAC Traditional name: 1-methyl-4-[(E)-2-nitroethenyl]pyrazole
• Synonyms: 1-methyl-4-[(E)-2-nitroethenyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD16061742
• PubChem SID: 164319999
• PubChem CID: 45490113

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5551431
• LogD (pH = 7.4): 0.55520725
• Log P: 0.5552081
• Molar Refractivity: 50.9517 cm^3
• Polarizability: 14.383447 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 0.334

Product Information

• Purity: 95%