2-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methoxy]benzaldehyde

• ChemBase ID: 60334
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: c1cc(c(cc1)C=O)OCn1c(cc(n1)[N+](=O)[O-])C
• Canonical SMILES: O=Cc1ccccc1OCn1nc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C12H11N3O4/c1-9-6-12(15(17)18)13-14(9)8-19-11-5-3-2-4-10(11)7-16/h2-7H,8H2,1H3
• InChIKey: JKMWXLCZCZDDID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methoxy]benzaldehyde
• IUPAC Traditional name: 2-[(5-methyl-3-nitropyrazol-1-yl)methoxy]benzaldehyde
• Synonyms: 2-[(5-Methyl-3-nitro-1H-pyrazol-1-yl)methoxy]-benzaldehyde

Database IDs

• MDL Number: MFCD11655672
• PubChem SID: 162026075
• PubChem CID: 45032302

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6017618
• LogD (pH = 7.4): 2.6017618
• Log P: 2.6017618
• Molar Refractivity: 79.695 cm^3
• Polarizability: 24.878218 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