Geometry & MOs

Info

ID:	340527
PubChem CID:	127262538
Reduced:	BrN2O2H11C12 (1)
Stoich.:	AB2C2D11E12 (1)
Weight, g/mol:	256.096026
ΔH_f, kcal/mol:	-19.91
Dipole, Da:	2.43
IP(EA), eV:	-9.81(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-amino-3-cyanophenyl)ethyl 1H-pyrazole-5-carboxylate

Drug info:

PubChemData

Smile

CC(C1=CC(=CC=C1)Br)OC(=O)C2=CC=NN2

DOS

IR

Vibrations