5-(1H-pyrazol-5-yl)furan-2-carbaldehyde

• ChemBase ID: 307456
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c1(c2[nH]ncc2)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)c1ccn[nH]1
• InChI: InChI=1S/C8H6N2O2/c11-5-6-1-2-8(12-6)7-3-4-9-10-7/h1-5H,(H,9,10)
• InChIKey: VPLDPCCHOYJXRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-pyrazol-5-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(2H-pyrazol-3-yl)furan-2-carbaldehyde
• Synonyms: 5-(1H-pyrazol-5-yl)-2-furaldehyde

Database IDs

• MDL Number: MFCD08361639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.53735775
• LogD (pH = 7.4): 0.53670776
• Log P: 0.5374064
• Molar Refractivity: 43.6115 cm^3
• Polarizability: 16.857346 Å^3
• Polar Surface Area: 58.89 Å^2