Geometry & MOs

Info

ID:	73076
PubChem CID:	48416948
Reduced:	FON4H9C12 (1)
Stoich.:	ABC4D9E12 (1)
Weight, g/mol:	256.096026
ΔH_f, kcal/mol:	9.36
Dipole, Da:	5.75
IP(EA), eV:	-9.39(-1.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-(3-methoxy-4-methylbenzoyl)pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N2C(=C(C=N2)C#N)N)F

DOS

IR

Vibrations