Geometry & MOs

Info

ID:	169680
PubChem CID:	75136089
Reduced:	O2N5C25H27 (1)
Stoich.:	A2B5C25D27 (1)
Weight, g/mol:	428.082223
ΔH_f, kcal/mol:	14.92
Dipole, Da:	4.03
IP(EA), eV:	-9.07(-0.16)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=O)N2C(N1)C(CN2)C#N)CC(=O)N(CCC3=CC=CC=C3)CC4=CC=CC=C4

DOS

IR

Vibrations