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

• ChemBase ID: 283472
• Molecular Formular: C9H7N3O4
• Molecular Mass: 221.16958
• Monoisotopic Mass: 221.04365572
• SMILES: c1([N+](=O)[O-])nn(cc1)Cc1oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)Cn1ccc(n1)[N+](=O)[O-]
• InChI: InChI=1S/C9H7N3O4/c13-6-8-2-1-7(16-8)5-11-4-3-9(10-11)12(14)15/h1-4,6H,5H2
• InChIKey: QSMMCMFMKWQZQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422318
• PubChem SID: 180669003
• PubChem CID: 7019244

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3527708
• LogD (pH = 7.4): 1.3527708
• Log P: 1.3527708
• Molar Refractivity: 66.0646 cm^3
• Polarizability: 19.340065 Å^3
• Polar Surface Area: 93.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.686

Product Information

• Purity: 95%