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

• ChemBase ID: 232987
• Molecular Formular: C17H17ClN2O3S
• Molecular Mass: 364.84648
• Monoisotopic Mass: 364.06484109
• SMILES: N1(N=C(CC1c1cc(c(cc1)OC)OC)c1sccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C(CC1c1ccc(c(c1)OC)OC)c1cccs1
• InChI: InChI=1S/C17H17ClN2O3S/c1-22-14-6-5-11(8-15(14)23-2)13-9-12(16-4-3-7-24-16)19-20(13)17(21)10-18/h3-8,13H,9-10H2,1-2H3
• InChIKey: AQTIYCHYBRWPPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04632038
• PubChem SID: 164288897
• PubChem CID: 3811656

CALCULATED PROPERTIES

• Acid pKa: 17.921469
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0352457
• LogD (pH = 7.4): 3.0352461
• Log P: 3.0352461
• Molar Refractivity: 93.2731 cm^3
• Polarizability: 35.9083 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.574

Product Information

• Purity: 95%