Geometry & MOs

Info

ID:	413402
PubChem CID:	135086351
Reduced:	ClN4H10C12 (1)
Stoich.:	AB4C10D12 (1)
Weight, g/mol:	250.185258
ΔH_f, kcal/mol:	119.89
Dipole, Da:	3.14
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.207574
Charge, e:	0

Chem-info

IUPAC name:

3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

Drug info:

PubChemData

Smile

C[N+]1=CC=C(C=C1)C2=C(C=CC(=C2)Cl)N=[N+]=[N-]

DOS

IR

Vibrations