Geometry & MOs

Info

ID:	71401
PubChem CID:	48414796
Reduced:	ON5C20H25 (1)
Stoich.:	AB5C20D25 (1)
Weight, g/mol:	348.195011
ΔH_f, kcal/mol:	76.25
Dipole, Da:	4.26
IP(EA), eV:	-8.78(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-(5-cyclopropyl-2-phenylpyrazol-3-yl)methanone

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)N2N=C(C(=N2)C(=O)N3CCN(CC3)CCC#C)C)C

DOS

IR

Vibrations