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

• ChemBase ID: 25884
• Molecular Formular: C9H6ClN3O4
• Molecular Mass: 255.61464
• Monoisotopic Mass: 255.00468337
• SMILES: c1(c(cn(n1)Cc1oc(cc1)C=O)Cl)[N+](=O)[O-]
• Canonical SMILES: O=Cc1ccc(o1)Cn1cc(c(n1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H6ClN3O4/c10-8-4-12(11-9(8)13(15)16)3-6-1-2-7(5-14)17-6/h1-2,4-5H,3H2
• InChIKey: GMOIDBNEMSRTQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03074421
• PubChem SID: 160989191
• PubChem CID: 4070342

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9568155
• LogD (pH = 7.4): 1.9568155
• Log P: 1.9568155
• Molar Refractivity: 70.8694 cm^3
• Polarizability: 21.371712 Å^3
• Polar Surface Area: 93.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.26

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%