Geometry & MOs

Info

ID:	166331
PubChem CID:	74671350
Reduced:	N3O5H19C21 (1)
Stoich.:	A3B5C19D21 (1)
Weight, g/mol:	402.149204
ΔH_f, kcal/mol:	-7.91
Dipole, Da:	4.55
IP(EA), eV:	-8.99(-1.45)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-cyano-N-cyclopropyl-3-[1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazol-4-yl]prop-2-enamide

Drug info:

PubChemData

Smile

COC1=C(C=CC(=C1)C=C(C#N)C(=O)NC2CC2)OCC3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations