Geometry & MOs

Info

ID:	73306
PubChem CID:	48417401
Reduced:	ON4C11H12 (1)
Stoich.:	AB4C11D12 (1)
Weight, g/mol:	408.115773
ΔH_f, kcal/mol:	35.88
Dipole, Da:	4.78
IP(EA), eV:	-9.34(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1CC(CC=C1)C(=O)N2C(=C(C=N2)C#N)N

DOS

IR

Vibrations