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

• ChemBase ID: 229242
• Molecular Formular: C24H25ClN2O3
• Molecular Mass: 424.9199
• Monoisotopic Mass: 424.15537035
• SMILES: N1(N=C2C(C1c1ccc(cc1)OC)CCC/C/2=C/c1ccc(cc1)OC)C(=O)CCl
• Canonical SMILES: COc1ccc(cc1)/C=C\1/CCCC2C1=NN(C2c1ccc(cc1)OC)C(=O)CCl
• InChI: InChI=1S/C24H25ClN2O3/c1-29-19-10-6-16(7-11-19)14-18-4-3-5-21-23(18)26-27(22(28)15-25)24(21)17-8-12-20(30-2)13-9-17/h6-14,21,24H,3-5,15H2,1-2H3/b18-14-
• InChIKey: JBNLLEISOAYPQS-JXAWBTAJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660482
• PubChem SID: 164285152
• PubChem CID: 6390905

CALCULATED PROPERTIES

• Acid pKa: 17.921946
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.976549
• LogD (pH = 7.4): 4.9765625
• Log P: 4.976563
• Molar Refractivity: 118.2638 cm^3
• Polarizability: 45.49787 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 4.969

Product Information

• Purity: 95%