Geometry & MOs

Info

ID:	73218
PubChem CID:	48417217
Reduced:	OSN8C14H14 (1)
Stoich.:	ABC8D14E14 (1)
Weight, g/mol:	346.092672
ΔH_f, kcal/mol:	107.21
Dipole, Da:	1.55
IP(EA), eV:	-8.8(-1.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[4-(5-amino-4-cyanopyrazole-1-carbonyl)benzoyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C(=NC2=NC(=NN12)SC)C)CC(=O)N3C(=C(C=N3)C#N)N

DOS

IR

Vibrations