1-[3-(1-benzofuran-2-yl)-5-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-chloroethan-1-one

• ChemBase ID: 240403
• Molecular Formular: C17H13ClN2O3
• Molecular Mass: 328.74972
• Monoisotopic Mass: 328.06146997
• SMILES: N1(N=C(c2oc3c(c2)cccc3)CC1c1occc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C(CC1c1ccco1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H13ClN2O3/c18-10-17(21)20-13(15-6-3-7-22-15)9-12(19-20)16-8-11-4-1-2-5-14(11)23-16/h1-8,13H,9-10H2
• InChIKey: XWRHQDCSYNDPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1-benzofuran-2-yl)-5-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[3-(1-benzofuran-2-yl)-5-(furan-2-yl)-4,5-dihydropyrazol-1-yl]-2-chloroethanone
• Synonyms: 3-(1-benzofuran-2-yl)-1-(chloroacetyl)-5-(2-furyl)-4,5-dihydro-1H-pyrazole

Database IDs

• MDL Number: MFCD06360004
• PubChem SID: 164296313
• PubChem CID: 4868401

CALCULATED PROPERTIES

• Acid pKa: 17.899584
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5770783
• LogD (pH = 7.4): 2.5770786
• Log P: 2.5770786
• Molar Refractivity: 84.5663 cm^3
• Polarizability: 33.405117 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 3.006

Product Information

• Purity: 95%