4-[(4-nitro-1H-pyrazol-1-yl)methoxy]benzaldehyde

• ChemBase ID: 60331
• Molecular Formular: C11H9N3O4
• Molecular Mass: 247.20686
• Monoisotopic Mass: 247.05930578
• SMILES: c1cc(ccc1C=O)OCn1cc(cn1)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(cc1)OCn1ncc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9N3O4/c15-7-9-1-3-11(4-2-9)18-8-13-6-10(5-12-13)14(16)17/h1-7H,8H2
• InChIKey: VGZNRJOTGMXALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-nitro-1H-pyrazol-1-yl)methoxy]benzaldehyde
• IUPAC Traditional name: 4-[(4-nitropyrazol-1-yl)methoxy]benzaldehyde
• Synonyms: 4-[(4-Nitro-1H-pyrazol-1-yl)methoxy]benzaldehyde

Database IDs

• MDL Number: MFCD04967837
• PubChem SID: 162026072
• PubChem CID: 19618603

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8077422
• LogD (pH = 7.4): 1.807743
• Log P: 1.807743
• Molar Refractivity: 74.2318 cm^3
• Polarizability: 23.117521 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false