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

• ChemBase ID: 233633
• Molecular Formular: C16H14Cl2N2O2
• Molecular Mass: 337.20056
• Monoisotopic Mass: 336.04323306
• SMILES: N1(N=C(CC1c1occc1)c1ccc(cc1)Cl)C(=O)C(Cl)C
• Canonical SMILES: Clc1ccc(cc1)C1=NN(C(C1)c1ccco1)C(=O)C(Cl)C
• InChI: InChI=1S/C16H14Cl2N2O2/c1-10(17)16(21)20-14(15-3-2-8-22-15)9-13(19-20)11-4-6-12(18)7-5-11/h2-8,10,14H,9H2,1H3
• InChIKey: OPWBFVHTCZOTCK-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]propan-1-one
• IUPAC Traditional name: 2-chloro-1-[3-(4-chlorophenyl)-5-(furan-2-yl)-4,5-dihydropyrazol-1-yl]propan-1-one
• Synonyms: 3-(4-chlorophenyl)-1-(2-chloropropanoyl)-5-(2-furyl)-4,5-dihydro-1H-pyrazole

Database IDs

• MDL Number: MFCD06335026
• PubChem SID: 164289543
• PubChem CID: 3804401

CALCULATED PROPERTIES

• Acid pKa: 18.944689
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.670761
• LogD (pH = 7.4): 3.6707628
• Log P: 3.6707628
• Molar Refractivity: 85.1464 cm^3
• Polarizability: 32.780396 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 3.688

Product Information

• Purity: 95%