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496010-97-0 | 3-Adamantan-1-yl-1-(3-bromo-phenyl)-1H-pyrazole-4-carbaldehyde
CAS No: 496010-97-0 Catalog No: AG01EW61 MDL No:
Product Description
Catalog Number:
AG01EW61
Chemical Name:
3-Adamantan-1-yl-1-(3-bromo-phenyl)-1H-pyrazole-4-carbaldehyde
CAS Number:
496010-97-0
Molecular Formula:
C20H21BrN2O
Molecular Weight:
385.2975
IUPAC Name:
3-(1-adamantyl)-1-(3-bromophenyl)pyrazole-4-carbaldehyde
InChI:
InChI=1S/C20H21BrN2O/c21-17-2-1-3-18(7-17)23-11-16(12-24)19(22-23)20-8-13-4-14(9-20)6-15(5-13)10-20/h1-3,7,11-15H,4-6,8-10H2
InChI Key:
VXCIEJRDQFFHPB-UHFFFAOYSA-N
SMILES:
O=Cc1cn(nc1C12CC3CC(C2)CC(C1)C3)c1cccc(c1)Br
Properties
Complexity:
469
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
384.084g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
385.305g/mol
Monoisotopic Mass:
384.084g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
34.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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