Geometry & MOs

Info

ID:	169679
PubChem CID:	75136088
Reduced:	Cl2O2N5C17H17 (1)
Stoich.:	A2B2C5D17E17 (1)
Weight, g/mol:	429.216475
ΔH_f, kcal/mol:	-21.78
Dipole, Da:	6.71
IP(EA), eV:	-9.15(-0.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=C(C(=O)N2C(N1)C(CN2)C#N)CC(=O)NCC3=C(C=C(C=C3)Cl)Cl

DOS

IR

Vibrations