Geometry & MOs

Info

ID:	73153
PubChem CID:	48417106
Reduced:	ON5H11C12 (1)
Stoich.:	AB5C11D12 (1)
Weight, g/mol:	330.060903
ΔH_f, kcal/mol:	60.18
Dipole, Da:	3.07
IP(EA), eV:	-9.5(-0.99)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-[4-(1,3-dithian-2-yl)benzoyl]pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

C1=CC(=CN=C1)CCC(=O)N2C(=C(C=N2)C#N)N

DOS

IR

Vibrations