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159979-72-3 | 1H-Pyrazole-4-carbonitrile, 3-amino-1-(2-phenylethyl)-
CAS No: 159979-72-3 Catalog No: AG001RK9 MDL No:
Product Description
Catalog Number:
AG001RK9
Chemical Name:
1H-Pyrazole-4-carbonitrile, 3-amino-1-(2-phenylethyl)-
CAS Number:
159979-72-3
Molecular Formula:
C12H12N4
Molecular Weight:
212.2505
IUPAC Name:
3-amino-1-(2-phenylethyl)pyrazole-4-carbonitrile
InChI:
InChI=1S/C12H12N4/c13-8-11-9-16(15-12(11)14)7-6-10-4-2-1-3-5-10/h1-5,9H,6-7H2,(H2,14,15)
InChI Key:
ZSAXYRYNTXXFRN-UHFFFAOYSA-N
SMILES:
N#Cc1cn(nc1N)CCc1ccccc1
Properties
Complexity:
263
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.106g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
212.256g/mol
Monoisotopic Mass:
212.106g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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