Geometry & MOs

Info

ID:	169678
PubChem CID:	75135631
Reduced:	BrO3N4H9C17 (1)
Stoich.:	AB3C4D9E17 (1)
Weight, g/mol:	393.07593
ΔH_f, kcal/mol:	111.06
Dipole, Da:	2.93
IP(EA), eV:	-10.26(-2.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-cyano-5-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)C=C(C#N)C2=NC(=O)C3=CC(C=CC3=N2)Br)[N+](=O)[O-]

DOS

IR

Vibrations