2-chloro-1-[(7E)-3-phenyl-7-(phenylmethylidene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethan-1-one

• ChemBase ID: 229293
• Molecular Formular: C22H21ClN2O
• Molecular Mass: 364.86794
• Monoisotopic Mass: 364.13424098
• SMILES: N1(N=C2C(C1c1ccccc1)CCC/C/2=C\c1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1N=C2C(C1c1ccccc1)CCC/C/2=C\c1ccccc1
• InChI: InChI=1S/C22H21ClN2O/c23-15-20(26)25-22(17-10-5-2-6-11-17)19-13-7-12-18(21(19)24-25)14-16-8-3-1-4-9-16/h1-6,8-11,14,19,22H,7,12-13,15H2/b18-14+
• InChIKey: LFMKEGDIJBNAKP-NBVRZTHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[(7E)-3-phenyl-7-(phenylmethylidene)-3,3a,4,5,6,7-hexahydro-2H-indazol-2-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[(7E)-3-phenyl-7-(phenylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
• Synonyms: 1-(7-Benzylidene-3-phenyl-3,3a,4,5,6,7-hexahydro-indazol-2-yl)-2-chloro-ethanone

Database IDs

• MDL Number: MFCD01627287
• PubChem SID: 164285203
• PubChem CID: 5895342

CALCULATED PROPERTIES

• Acid pKa: 17.921946
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2918797
• LogD (pH = 7.4): 5.291905
• Log P: 5.2919054
• Molar Refractivity: 105.3374 cm^3
• Polarizability: 40.464523 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.131

Product Information

• Purity: 95%