Geometry & MOs

Info

ID:	71457
PubChem CID:	48414908
Reduced:	O2N3C18H29 (1)
Stoich.:	A2B3C18D29 (1)
Weight, g/mol:	410.112123
ΔH_f, kcal/mol:	-60.87
Dipole, Da:	3.31
IP(EA), eV:	-9.03(0.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

CC(C)C(=O)N1CCCC(C1)C(=O)N2CCN(CC2)CCC#C

DOS

IR

Vibrations