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850349-04-1 | [1,1'-Biphenyl]-2-carbonitrile,4'-[(4-bromo-1H-pyrazol-1-yl)methyl]-
CAS No: 850349-04-1 Catalog No: AG004SVV MDL No:
Product Description
Catalog Number:
AG004SVV
Chemical Name:
[1,1'-Biphenyl]-2-carbonitrile,4'-[(4-bromo-1H-pyrazol-1-yl)methyl]-
CAS Number:
850349-04-1
Molecular Formula:
C17H12BrN3
Molecular Weight:
338.2013
IUPAC Name:
2-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]benzonitrile
InChI:
InChI=1S/C17H12BrN3/c18-16-10-20-21(12-16)11-13-5-7-14(8-6-13)17-4-2-1-3-15(17)9-19/h1-8,10,12H,11H2
InChI Key:
IZWFEGIZBFYIHU-UHFFFAOYSA-N
SMILES:
N#Cc1ccccc1c1ccc(cc1)Cn1ncc(c1)Br
Properties
Complexity:
383
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
337.021g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
338.208g/mol
Monoisotopic Mass:
337.021g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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