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

• ChemBase ID: 242336
• Molecular Formular: C13H11ClN2O3
• Molecular Mass: 278.69104
• Monoisotopic Mass: 278.0458199
• SMILES: N1(N=C(CC1c1occc1)c1occc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C(CC1c1ccco1)c1ccco1
• InChI: InChI=1S/C13H11ClN2O3/c14-8-13(17)16-10(12-4-2-6-19-12)7-9(15-16)11-3-1-5-18-11/h1-6,10H,7-8H2
• InChIKey: OPRWTSGLXDLNBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06371776
• PubChem SID: 164298246
• PubChem CID: 4961647

CALCULATED PROPERTIES

• Acid pKa: 17.899597
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5582006
• LogD (pH = 7.4): 1.5582006
• Log P: 1.5582006
• Molar Refractivity: 68.2386 cm^3
• Polarizability: 25.997696 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.622

Product Information

• Purity: 95%