Geometry & MOs

Info

ID:	404254
PubChem CID:	135065619
Reduced:	ClN2O2H21C22 (1)
Stoich.:	AB2C2D21E22 (1)
Weight, g/mol:	424.07864
ΔH_f, kcal/mol:	-10.2
Dipole, Da:	3.35
IP(EA), eV:	-8.94(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1C(=CC(=N1)C2=CC=C(C=C2)Cl)/C=C/C3=CC=CC=C3

DOS

IR

Vibrations