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

• ChemBase ID: 233859
• Molecular Formular: C16H15ClN2O2
• Molecular Mass: 302.7555
• Monoisotopic Mass: 302.08220541
• SMILES: N1(N=C(CC1c1occc1)c1ccc(cc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C(CC1c1ccco1)c1ccc(cc1)C
• InChI: InChI=1S/C16H15ClN2O2/c1-11-4-6-12(7-5-11)13-9-14(15-3-2-8-21-15)19(18-13)16(20)10-17/h2-8,14H,9-10H2,1H3
• InChIKey: FEAFLXHCENKXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04625492
• PubChem SID: 164289769
• PubChem CID: 4982864

CALCULATED PROPERTIES

• Acid pKa: 17.906143
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0113695
• LogD (pH = 7.4): 3.0113752
• Log P: 3.0113754
• Molar Refractivity: 80.8889 cm^3
• Polarizability: 30.792664 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.945

Product Information

• Purity: 95%