Geometry & MOs

Info

ID:	67772
PubChem CID:	46507139
Reduced:	OS3N4H8C12 (1)
Stoich.:	AB3C4D8E12 (1)
Weight, g/mol:	417.163474
ΔH_f, kcal/mol:	82.11
Dipole, Da:	1.51
IP(EA), eV:	-8.75(-1.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-ethyl-6-[(4-fluorophenyl)methyl]-3-methyl-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide

Drug info:

PubChemData

Smile

C1=CSC(=C1)CN2C(=O)C3=C(C=CS3)N4C2=NNC4=S

DOS

IR

Vibrations