Geometry & MOs

Info

ID:	243231
PubChem CID:	99217289
Reduced:	ClN3O4H20C22 (1)
Stoich.:	AB3C4D20E22 (1)
Weight, g/mol:	431.268511
ΔH_f, kcal/mol:	-87.81
Dipole, Da:	8.21
IP(EA), eV:	-8.68(-0.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-propan-2-ylpyrazole-4-carboxamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC1=CN=C(C=C1)OC2=CC=C(C=C2)Cl)NC(=O)COC3=CC=CC=C3

DOS

IR

Vibrations