5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]furan-2-carbaldehyde

• ChemBase ID: 283443
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: c1(c(n(nc1C)Cc1oc(cc1)C=O)C)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(o1)Cn1nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C11H11N3O4/c1-7-11(14(16)17)8(2)13(12-7)5-9-3-4-10(6-15)18-9/h3-4,6H,5H2,1-2H3
• InChIKey: IJNGVKGADNONOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]furan-2-carbaldehyde
• IUPAC Traditional name: 5-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]furan-2-carbaldehyde
• Synonyms: 5-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]furan-2-carbaldehyde

Database IDs

• MDL Number: MFCD03074378
• PubChem SID: 180668974
• PubChem CID: 4248060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0891771
• LogD (pH = 7.4): 1.0892439
• Log P: 1.0892448
• Molar Refractivity: 75.4923 cm^3
• Polarizability: 22.814074 Å^3
• Polar Surface Area: 93.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.064

Product Information

• Purity: 95%