5-Amino-1-tert-butyl-3-(3-bromobenzyl)-1H-pyrazole-4-carbonitrile - CAS 1428640-42-9

Name: 5-Amino-1-tert-butyl-3-(3-bromobenzyl)-1H-pyrazole-4-carbonitrile
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB074952
Product Name:	5-Amino-1-tert-butyl-3-(3-bromobenzyl)-1H-pyrazole-4-carbonitrile
CAS:	1428640-42-9
Synonyms:	5-Amino-1-tert-butyl-3-(3-bromobenzyl)-1H-pyrazole-4-carbonitrile; 5-amino-3-[(3-bromophenyl)methyl]-1-tert-butylpyrazole-4-carbonitrile

Technical Data

IUPAC Name:	5-amino-3-[(3-bromophenyl)methyl]-1-tert-butylpyrazole-4-carbonitrile
Description:	Intermediate in the preparation of Akt inhibitors.
Molecular Weight:	333.23
Molecular Formula:	C15H17BrN4
Canonical SMILES:	CC(C)(C)N1C(=C(C(=N1)CC2=CC(=CC=C2)Br)C#N)N
InChI:	InChI=1S/C15H17BrN4/c1-15(2,3)20-14(18)12(9-17)13(19-20)8-10-5-4-6-11(16)7-10/h4-7H,8,18H2,1-3H3
InChI Key:	GMHGAIGFZZOHOG-UHFFFAOYSA-N
Melting Point:	85-87°C
Solubility:	Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
Appearance:	Pale Yellow to Yellow Solid
Storage:	-20°C, Inert atmosphere

Complexity:	383
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	332.06366
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	332.06366
Rotatable Bond Count:	3
Topological Polar Surface Area:	67.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7