Geometry & MOs

Info

ID:	64694
PubChem CID:	29203866
Reduced:	FO3N4C21H23 (1)
Stoich.:	AB3C4D21E23 (1)
Weight, g/mol:	412.146617
ΔH_f, kcal/mol:	-46.38
Dipole, Da:	11.31
IP(EA), eV:	-8.89(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

C1CCN(C1)C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)N3CCN(CC3)C4=CC=CC=C4F

DOS

IR

Vibrations