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

• ChemBase ID: 242639
• Molecular Formular: C13H11ClN2O2S
• Molecular Mass: 294.75664
• Monoisotopic Mass: 294.02297628
• SMILES: N1(N=C(CC1c1sccc1)c1occc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C(CC1c1cccs1)c1ccco1
• InChI: InChI=1S/C13H11ClN2O2S/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: ZBZGUXCOHGXIRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06372769
• PubChem SID: 164298549
• PubChem CID: 4961662

CALCULATED PROPERTIES

• Acid pKa: 17.9105
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4108353
• LogD (pH = 7.4): 2.4108353
• Log P: 2.4108353
• Molar Refractivity: 72.7376 cm^3
• Polarizability: 27.770805 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153 - 155°C
• Hydrophobicity(logP): 2.092

Product Information

• Purity: 95%