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

• ChemBase ID: 233860
• Molecular Formular: C16H15ClN2O3
• Molecular Mass: 318.7549
• Monoisotopic Mass: 318.07712003
• SMILES: N1(N=C(CC1c1occc1)c1ccc(cc1)OC)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C(CC1c1ccco1)c1ccc(cc1)OC
• InChI: InChI=1S/C16H15ClN2O3/c1-21-12-6-4-11(5-7-12)13-9-14(15-3-2-8-22-15)19(18-13)16(20)10-17/h2-8,14H,9-10H2,1H3
• InChIKey: MHGLKEKELZAXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04625489
• PubChem SID: 164289770
• PubChem CID: 4982865

CALCULATED PROPERTIES

• Acid pKa: 17.906145
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3402786
• LogD (pH = 7.4): 2.3402827
• Log P: 2.3402827
• Molar Refractivity: 82.3109 cm^3
• Polarizability: 31.574688 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.365

Product Information

• Purity: 95%