Geometry & MOs

Info

ID:	73237
PubChem CID:	48417252
Reduced:	ON5H13C15 (1)
Stoich.:	AB5C13D15 (1)
Weight, g/mol:	320.067618
ΔH_f, kcal/mol:	60.78
Dipole, Da:	8.13
IP(EA), eV:	-8.71(-0.92)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-1-(3-chloro-4-ethoxy-5-methoxybenzoyl)pyrazole-4-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(NC2=C1C=C(C=C2)C(=O)N3C(=C(C=N3)C#N)N)C

DOS

IR

Vibrations