2-chloro-1-{5-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl}ethan-1-one

• ChemBase ID: 232986
• Molecular Formular: C17H15ClF2N2O3S
• Molecular Mass: 400.8274064
• Monoisotopic Mass: 400.04599747
• SMILES: N1(N=C(CC1c1cc(c(OC(F)F)cc1)OC)c1sccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C(CC1c1ccc(c(c1)OC)OC(F)F)c1cccs1
• InChI: InChI=1S/C17H15ClF2N2O3S/c1-24-14-7-10(4-5-13(14)25-17(19)20)12-8-11(15-3-2-6-26-15)21-22(12)16(23)9-18/h2-7,12,17H,8-9H2,1H3
• InChIKey: DUDITNSSGPGFJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04632039
• PubChem SID: 164288896
• PubChem CID: 3859741

CALCULATED PROPERTIES

• Acid pKa: 17.921469
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9620042
• LogD (pH = 7.4): 3.9620044
• Log P: 3.9620044
• Molar Refractivity: 93.282 cm^3
• Polarizability: 35.519135 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.02

Product Information

• Purity: 95%