3-(1-benzofuran-2-yl)-1H-pyrazole

• ChemBase ID: 308299
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1(oc2c(c1)cccc2)c1n[nH]cc1
• Canonical SMILES: c1[nH]nc(c1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C11H8N2O/c1-2-4-10-8(3-1)7-11(14-10)9-5-6-12-13-9/h1-7H,(H,12,13)
• InChIKey: AACMKKWADJBYOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(1-benzofuran-2-yl)-1H-pyrazole
• Synonyms: 3-(1-benzofuran-2-yl)-1H-pyrazole

Database IDs

• CAS Number: 666728-39-8
• MDL Number: MFCD09860609

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3896198
• LogD (pH = 7.4): 2.3896291
• Log P: 2.38963
• Molar Refractivity: 53.2282 cm^3
• Polarizability: 22.561108 Å^3
• Polar Surface Area: 41.82 Å^2