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87792-15-2 | 4-BUTYL-1,2-DIHYDRO-5-((3,4-METHYLENEDIOXYBENZOYL)OXY)-1,2-DIPHENYL-3H-PYRAZOL-3-ONE
CAS No: 87792-15-2 Catalog No: AG004F8H MDL No:
Product Description
Catalog Number:
AG004F8H
Chemical Name:
4-BUTYL-1,2-DIHYDRO-5-((3,4-METHYLENEDIOXYBENZOYL)OXY)-1,2-DIPHENYL-3H-PYRAZOL-3-ONE
CAS Number:
87792-15-2
Molecular Formula:
C27H24N2O5
Molecular Weight:
456.4899
IUPAC Name:
(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 1,3-benzodioxole-5-carboxylate
InChI:
InChI=1S/C27H24N2O5/c1-2-3-14-22-25(30)28(20-10-6-4-7-11-20)29(21-12-8-5-9-13-21)26(22)34-27(31)19-15-16-23-24(17-19)33-18-32-23/h4-13,15-17H,2-3,14,18H2,1H3
InChI Key:
RMPOBZVILCTPIS-UHFFFAOYSA-N
SMILES:
CCCCc1c(OC(=O)c2ccc3c(c2)OCO3)n(n(c1=O)c1ccccc1)c1ccccc1
Properties
Complexity:
771
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
456.169g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
456.498g/mol
Monoisotopic Mass:
456.169g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
68.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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