Geometry & MOs

Info

ID:	73169
PubChem CID:	48417141
Reduced:	ON7H15C16 (1)
Stoich.:	AB7C15D16 (1)
Weight, g/mol:	399.136511
ΔH_f, kcal/mol:	109.55
Dipole, Da:	5.84
IP(EA), eV:	-9.23(-1.22)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidine-4-carbonyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2N=C(C(=N2)C(=O)N3C(=C(C=N3)C#N)N)C)C

DOS

IR

Vibrations