2-chloro-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethan-1-one

• ChemBase ID: 229241
• Molecular Formular: C22H19ClF2N2O
• Molecular Mass: 400.8488664
• Monoisotopic Mass: 400.11539736
• SMILES: N1(N=C2C(C1c1ccc(cc1)F)CCC/C/2=C/c1ccc(F)cc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C2C(C1c1ccc(cc1)F)CCC/C/2=C/c1ccc(cc1)F
• InChI: InChI=1S/C22H19ClF2N2O/c23-13-20(28)27-22(15-6-10-18(25)11-7-15)19-3-1-2-16(21(19)26-27)12-14-4-8-17(24)9-5-14/h4-12,19,22H,1-3,13H2/b16-12-
• InChIKey: JPYQTIYPHKOIPB-VBKFSLOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[(7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
• Synonyms: 2-Chloro-1-[7-(4-fluoro-benzylidene)-3-(4-fluoro-phenyl)-3,3a,4,5,6,7-hexahydro-indazol-2-yl]-ethanone

Database IDs

• MDL Number: MFCD06660589
• PubChem SID: 164285151
• PubChem CID: 6390904

CALCULATED PROPERTIES

• Acid pKa: 17.921946
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5773053
• LogD (pH = 7.4): 5.577309
• Log P: 5.577309
• Molar Refractivity: 105.7702 cm^3
• Polarizability: 39.8191 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 5.417

Product Information

• Purity: 95%