2-chloro-1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]propan-1-one

• ChemBase ID: 234737
• Molecular Formular: C25H27ClN2O3
• Molecular Mass: 438.94648
• Monoisotopic Mass: 438.17102041
• SMILES: N1(N=C2C(C1c1ccc(cc1)OC)CCC/C/2=C\c1ccc(cc1)OC)C(=O)C(Cl)C
• Canonical SMILES: COc1ccc(cc1)/C=C/1\CCCC2C1=NN(C2c1ccc(cc1)OC)C(=O)C(Cl)C
• InChI: InChI=1S/C25H27ClN2O3/c1-16(26)25(29)28-24(18-9-13-21(31-3)14-10-18)22-6-4-5-19(23(22)27-28)15-17-7-11-20(30-2)12-8-17/h7-16,22,24H,4-6H2,1-3H3/b19-15+
• InChIKey: GYNVNGXUPLDWFT-XDJHFCHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]propan-1-one
• IUPAC Traditional name: 2-chloro-1-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]propan-1-one
• Synonyms: 2-Chloro-1-[7-(4-methoxy-benzylidene)-3-(4-methoxy-phenyl)-3,3a,4,5,6,7-hexahydro-indazol-2-yl]-propan-1-one

Database IDs

• MDL Number: MFCD06345734
• PubChem SID: 164290647
• PubChem CID: 5903940

CALCULATED PROPERTIES

• Acid pKa: 18.961279
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.545312
• LogD (pH = 7.4): 5.5453267
• Log P: 5.545327
• Molar Refractivity: 122.7577 cm^3
• Polarizability: 47.339012 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.498

Product Information

• Purity: 95%