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

• ChemBase ID: 28537
• Molecular Formular: C12H11N3O4
• Molecular Mass: 261.23344
• Monoisotopic Mass: 261.07495585
• SMILES: c1([N+](=O)[O-])nn(cc1)Cc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1Cn1ccc(n1)[N+](=O)[O-])C=O
• InChI: InChI=1S/C12H11N3O4/c1-19-11-3-2-9(8-16)6-10(11)7-14-5-4-12(13-14)15(17)18/h2-6,8H,7H2,1H3
• InChIKey: KNEGYIQWZRNSIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(3-nitro-1H-pyrazol-1-yl)methyl]benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-[(3-nitropyrazol-1-yl)methyl]benzaldehyde
• Synonyms: 4-methoxy-3-((3-nitro-1H-pyrazol-1-yl)methyl)benzaldehyde; 4-Methoxy-3-[(3-nitro-1H-pyrazol-1-yl)methyl]-benzaldehyde

Database IDs

• MDL Number: MFCD01114956
• PubChem SID: 160991844
• PubChem CID: 7021618

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2148519
• LogD (pH = 7.4): 2.2148519
• Log P: 2.2148519
• Molar Refractivity: 80.2594 cm^3
• Polarizability: 24.875051 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