Geometry & MOs

Info

ID:	71681
PubChem CID:	48415196
Reduced:	ClON4C21H25 (1)
Stoich.:	ABC4D21E25 (1)
Weight, g/mol:	374.130967
ΔH_f, kcal/mol:	57.02
Dipole, Da:	3.66
IP(EA), eV:	-8.78(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-but-3-ynylpiperazin-1-yl)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)C(=O)N3CCN(CC3)CCC#C)Cl

DOS

IR

Vibrations