Geometry & MOs

Info

ID:	404253
PubChem CID:	135065618
Reduced:	ClSN4O5H15C22 (1)
Stoich.:	ABC4D5E15F22 (1)
Weight, g/mol:	380.129156
ΔH_f, kcal/mol:	74.38
Dipole, Da:	5.54
IP(EA), eV:	-9.02(-2.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 3-(4-chlorophenyl)-5-[(E)-2-phenylethenyl]pyrazole-1-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)SC2=CN(N=C2C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)[N+](=O)[O-])[N+](=O)[O-]

DOS

IR

Vibrations