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88405-21-4 | Benzonitrile, 4,4'-(4,5-dihydro-3-phenyl-1H-pyrazole-1,5-diyl)bis-
CAS No: 88405-21-4 Catalog No: AG004F3P MDL No:
Product Description
Catalog Number:
AG004F3P
Chemical Name:
Benzonitrile, 4,4'-(4,5-dihydro-3-phenyl-1H-pyrazole-1,5-diyl)bis-
CAS Number:
88405-21-4
Molecular Formula:
C23H16N4
Molecular Weight:
348.3999
IUPAC Name:
4-[2-(4-cyanophenyl)-5-phenyl-3,4-dihydropyrazol-3-yl]benzonitrile
InChI:
InChI=1S/C23H16N4/c24-15-17-6-10-20(11-7-17)23-14-22(19-4-2-1-3-5-19)26-27(23)21-12-8-18(16-25)9-13-21/h1-13,23H,14H2
InChI Key:
BWJRXPVCZGDFQM-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)N1N=C(CC1c1ccc(cc1)C#N)c1ccccc1
Properties
Complexity:
628
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.137g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
348.409g/mol
Monoisotopic Mass:
348.137g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
63.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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