Geometry & MOs

Info

ID:	72994
PubChem CID:	48416774
Reduced:	ON3H8C10 (2)
Stoich.:	AB3C8D10 (2)
Weight, g/mol:	294.038688
ΔH_f, kcal/mol:	73.41
Dipole, Da:	10.19
IP(EA), eV:	-9.22(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CN2C=C(N=C2C=C1)COC3=CC=C(C=C3)C(=O)N4C(=C(C=N4)C#N)N

DOS

IR

Vibrations