Products for Research Use Only
RegisterLogin

CAY10681

CAT: 0013-GTR19192146-01Size: 1 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0013-GTR19192146-01Size:1 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
Description
CAY10681
CAS Number
1542066-69-2
Smiles
C (CCN1C=CN=C1) N2C (C3=C (N (CC4=CC=CC=C4) N=C3C5=CC=CC=C5) C2=O) C6=CC=C (Br) C=C6
Molecular Formula
C30H26BrN5O
Molecular Weight
552.46
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-Benzyl-4-(4-bromophenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-4H-pyrrolo[3,4-c]pyrazol-6-one
CAS Number1542066-69-2
PubChem CID78210009
IUPAC Name1-benzyl-4-(4-bromophenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
Molecular FormulaC30H26BrN5O
Molecular Weight552.5
XLogP5.3
Topological Polar Surface Area56
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Heavy Atom Count37
Formal Charge0
Complexity748
SMILES
C1=CC=C(C=C1)CN2C3=C(C(N(C3=O)CCCN4C=CN=C4)C5=CC=C(C=C5)Br)C(=N2)C6=CC=CC=C6
InChI
InChI=1S/C30H26BrN5O/c31-25-14-12-24(13-15-25)28-26-27(23-10-5-2-6-11-23)33-36(20-22-8-3-1-4-9-22)29(26)30(37)35(28)18-7-17-34-19-16-32-21-34/h1-6,8-16,19,21,28H,7,17-18,20H2
InChIKey
HZXBRCFEDOCBBP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Benzyl-4-(4-bromophenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-4H-pyrrolo[3,4-c]pyrazol-6-one
CAS: 1542066-69-2
CID: 78210009
Formula: C30H26BrN5O
MW: 552.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight552.5
XLogP35.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count8
Exact Mass551.13207
Monoisotopic Mass551.13207
Topological Polar Surface Area56 Ų
Heavy Atom Count37
Formal Charge0
Complexity748
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
GTR19212183-01CAY10581
GTR19192135-01CAY10682
GTR19191821-01CAY10685
GTR19190693-01CAY10680
GTR19170901-01CAY10781
GTR19190425-01CAY10641
GTR19191820-01CAY10721
GTR19191693-01CAY10487
GTR19190639-01CAY10771
GTR19190598-01CAY10711

Alternative Products

CatalogName
T36191-01CAY10681

Popular Products