Geometry & MOs

Info

ID:	71766
PubChem CID:	48415351
Reduced:	SN3O4C21H29 (1)
Stoich.:	AB3C4D21E29 (1)
Weight, g/mol:	384.171689
ΔH_f, kcal/mol:	-96.85
Dipole, Da:	3.46
IP(EA), eV:	-8.88(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[1-(3-chlorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

CCC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CCC#C)S(=O)(=O)N3CCOCC3

DOS

IR

Vibrations