Geometry & MOs

Info

ID:	30239
PubChem CID:	840938
Reduced:	N3O4C17H17 (1)
Stoich.:	A3B4C17D17 (1)
Weight, g/mol:	327.121906
ΔH_f, kcal/mol:	-52.95
Dipole, Da:	5.47
IP(EA), eV:	-8.65(-1.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]prop-2-enoate

Drug info:

PubChemData

Smile

CCOC(=O)C(=CC1=C(NN=C1)C2=CC(=C(C=C2)OC)OC)C#N

DOS

IR

Vibrations