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78807-69-9 | 10-((5-(3-ETHOXY-4-HYDROXYPHENYL)-4,5-DIHYDRO-3-PHENYL-1H-PYRAZOL-1-YL)ACETYL)-10H-PHENOTHIAZINE
CAS No: 78807-69-9 Catalog No: AG008NNW MDL No:
Product Description
Catalog Number:
AG008NNW
Chemical Name:
10-((5-(3-ETHOXY-4-HYDROXYPHENYL)-4,5-DIHYDRO-3-PHENYL-1H-PYRAZOL-1-YL)ACETYL)-10H-PHENOTHIAZINE
CAS Number:
78807-69-9
Molecular Formula:
C31H27N3O3S
Molecular Weight:
521.6294
IUPAC Name:
2-[3-(3-ethoxy-4-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1-phenothiazin-10-ylethanone
InChI:
InChI=1S/C31H27N3O3S/c1-2-37-28-18-22(16-17-27(28)35)26-19-23(21-10-4-3-5-11-21)32-33(26)20-31(36)34-24-12-6-8-14-29(24)38-30-15-9-7-13-25(30)34/h3-18,26,35H,2,19-20H2,1H3
InChI Key:
AGLHNMIETFRXGB-UHFFFAOYSA-N
SMILES:
CCOc1cc(ccc1O)C1CC(=NN1CC(=O)N1c2ccccc2Sc2c1cccc2)c1ccccc1
Properties
Complexity:
826
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
521.177g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
521.635g/mol
Monoisotopic Mass:
521.177g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
90.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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