Geometry & MOs

Info

ID:	128483
PubChem CID:	51046281
Reduced:	BrSN2O2H9C10 (1)
Stoich.:	ABC2D2E9F10 (1)
Weight, g/mol:	406.200491
ΔH_f, kcal/mol:	-18.18
Dipole, Da:	5.02
IP(EA), eV:	-8.6(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)piperazine-1-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C(=CC(=C1)C2=CSC(=N2)N)Br)O

DOS

IR

Vibrations