Geometry & MOs

Info

ID:	71392
PubChem CID:	48414773
Reduced:	NOC10H11 (2)
Stoich.:	ABC10D11 (2)
Weight, g/mol:	414.205576
ΔH_f, kcal/mol:	15.69
Dipole, Da:	2.8
IP(EA), eV:	-8.77(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C#CCCN1CCN(CC1)C(=O)COC2=CC3=CC=CC=C3C=C2

DOS

IR

Vibrations