Geometry & MOs

Info

ID:	395400
PubChem CID:	135025371
Reduced:	NSO4H23C26 (1)
Stoich.:	ABC4D23E26 (1)
Weight, g/mol:	294.205576
ΔH_f, kcal/mol:	-24.37
Dipole, Da:	4.66
IP(EA), eV:	-8.95(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[2-(3-methylpyrazol-1-yl)ethyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@@H]2[C@@]([C@](CO2)(C=C)C3=CC=CC=C3)(C#N)S(=O)(=O)C4=CC=CC=C4

DOS

IR

Vibrations