2-chloro-1-[5-(furan-2-yl)-3-[(E)-2-(furan-2-yl)ethenyl]-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one

• ChemBase ID: 252056
• Molecular Formular: C15H13ClN2O3
• Molecular Mass: 304.72832
• Monoisotopic Mass: 304.06146997
• SMILES: N1(C(c2occc2)CC(=N1)/C=C/c1occc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C(CC1c1ccco1)/C=C/c1ccco1
• InChI: InChI=1S/C15H13ClN2O3/c16-10-15(19)18-13(14-4-2-8-21-14)9-11(17-18)5-6-12-3-1-7-20-12/h1-8,13H,9-10H2/b6-5+
• InChIKey: UNTPLLJVRWOSIV-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[5-(furan-2-yl)-3-[(E)-2-(furan-2-yl)ethenyl]-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[5-(furan-2-yl)-3-[(E)-2-(furan-2-yl)ethenyl]-4,5-dihydropyrazol-1-yl]ethanone
• Synonyms: 1-(chloroacetyl)-5-(2-furyl)-3-[2-(2-furyl)vinyl]-4,5-dihydro-1H-pyrazole

Database IDs

• MDL Number: MFCD07850230
• PubChem SID: 164307966
• PubChem CID: 16227085

CALCULATED PROPERTIES

• Acid pKa: 17.908098
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.493016
• LogD (pH = 7.4): 2.493019
• Log P: 2.493019
• Molar Refractivity: 78.3888 cm^3
• Polarizability: 29.476782 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.58

Product Information

• Purity: 95%