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Home > Aldehydes > 956508-53-5
956508-53-5 | 1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carbaldehyde
CAS No: 956508-53-5 Catalog No: AG019OIF MDL No:MFCD07330004
Product Description
Catalog Number:
AG019OIF
Chemical Name:
1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carbaldehyde
CAS Number:
956508-53-5
Molecular Formula:
C20H18N2O3
Molecular Weight:
334.3685
MDL Number:
MFCD07330004
IUPAC Name:
1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carbaldehyde
InChI:
InChI=1S/C20H18N2O3/c23-14-17-13-22(12-15-5-2-1-3-6-15)21-20(17)16-7-8-18-19(11-16)25-10-4-9-24-18/h1-3,5-8,11,13-14H,4,9-10,12H2
InChI Key:
UKZGPUTYLLJPTL-UHFFFAOYSA-N
SMILES:
O=Cc1cn(nc1c1ccc2c(c1)OCCCO2)Cc1ccccc1
Properties
Complexity:
441
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.132g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
334.375g/mol
Monoisotopic Mass:
334.132g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
53.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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