Geometry & MOs

Info

ID:	71674
PubChem CID:	48415185
Reduced:	N3O3C18H23 (1)
Stoich.:	A3B3C18D23 (1)
Weight, g/mol:	404.117067
ΔH_f, kcal/mol:	-37.91
Dipole, Da:	5.14
IP(EA), eV:	-9.06(0.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2CC(=O)N(C2)CC3=CC=CO3

DOS

IR

Vibrations