Geometry & MOs

Info

ID:	71442
PubChem CID:	48414872
Reduced:	ON2C19H20 (1)
Stoich.:	AB2C19D20 (1)
Weight, g/mol:	414.205576
ΔH_f, kcal/mol:	52.54
Dipole, Da:	3.44
IP(EA), eV:	-8.85(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)C2=CC=CC3=CC=CC=C32

DOS

IR

Vibrations