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

• ChemBase ID: 242347
• Molecular Formular: C14H13ClN2O2S
• Molecular Mass: 308.78322
• Monoisotopic Mass: 308.03862635
• SMILES: N1(N=C(CC1c1sccc1)c1oc(cc1)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C(CC1c1cccs1)c1ccc(o1)C
• InChI: InChI=1S/C14H13ClN2O2S/c1-9-4-5-12(19-9)10-7-11(13-3-2-6-20-13)17(16-10)14(18)8-15/h2-6,11H,7-8H2,1H3
• InChIKey: ISRQYFYSTSQAMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06371775
• PubChem SID: 164298257
• PubChem CID: 4961648

CALCULATED PROPERTIES

• Acid pKa: 17.9105
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6103966
• LogD (pH = 7.4): 2.6103966
• Log P: 2.6103966
• Molar Refractivity: 77.8873 cm^3
• Polarizability: 29.524221 Å^3
• Polar Surface Area: 45.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.591

Product Information

• Purity: 95%