Geometry & MOs

Info

ID:	307690
PubChem CID:	125308120
Reduced:	N3O5C16H19 (1)
Stoich.:	A3B5C16D19 (1)
Weight, g/mol:	420.132172
ΔH_f, kcal/mol:	-161.82
Dipole, Da:	4.82
IP(EA), eV:	-9.22(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[5-(4-fluorophenyl)-4H-pyrazol-3-yl]-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone

Drug info:

PubChemData

Smile

C1C(=C2C=CC=CC2=N1)C[C@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N

DOS

IR

Vibrations