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

• ChemBase ID: 229246
• Molecular Formular: C15H12Cl2N2O2
• Molecular Mass: 323.17398
• Monoisotopic Mass: 322.02758299
• SMILES: N1(N=C(CC1c1occc1)c1ccc(cc1)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C(CC1c1ccco1)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H12Cl2N2O2/c16-9-15(20)19-13(14-2-1-7-21-14)8-12(18-19)10-3-5-11(17)6-4-10/h1-7,13H,8-9H2
• InChIKey: UEBPPDDUWDPSDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[3-(4-chlorophenyl)-5-(furan-2-yl)-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[3-(4-chlorophenyl)-5-(furan-2-yl)-4,5-dihydropyrazol-1-yl]ethanone
• Synonyms: 2-Chloro-1-[3-(4-chloro-phenyl)-5-furan-2-yl-4,5-dihydro-pyrazol-1-yl]-ethanone

Database IDs

• MDL Number: MFCD02720611
• PubChem SID: 164285156
• PubChem CID: 5019322

CALCULATED PROPERTIES

• Acid pKa: 17.906141
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1019971
• LogD (pH = 7.4): 3.1019986
• Log P: 3.1019986
• Molar Refractivity: 80.6525 cm^3
• Polarizability: 30.950527 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.159

Product Information

• Purity: 95%