Geometry & MOs

Info

ID:	190206
PubChem CID:	77968181
Reduced:	FO3N4C27H35 (1)
Stoich.:	AB3C4D27E35 (1)
Weight, g/mol:	409.130553
ΔH_f, kcal/mol:	-123.08
Dipole, Da:	5.89
IP(EA), eV:	-8.35(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[4-[5-(3-chloro-4-hydroxy-6-oxocyclohexa-2,4-dien-1-ylidene)-1,4-dihydropyrazol-4-yl]piperazin-1-yl]methyl]benzonitrile

Drug info:

PubChemData

Smile

CN1C=CC(=CC1=O)C2CCNCC2C(=O)N(CC3CN(C4=C3C(=CC=C4)F)CCCO)C5CC5

DOS

IR

Vibrations