Geometry & MOs

Info

ID:	73311
PubChem CID:	48417408
Reduced:	FOSN4H7C13 (1)
Stoich.:	ABCD4E7F13 (1)
Weight, g/mol:	398.086971
ΔH_f, kcal/mol:	34.26
Dipole, Da:	6.0
IP(EA), eV:	-9.23(-1.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidine-4-carbonyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=CC(=C2C=C(SC2=C1)C(=O)N3C(=C(C=N3)C#N)N)F

DOS

IR

Vibrations