Geometry & MOs

Info

ID:	244616
PubChem CID:	99368267
Reduced:	SO2N3C22H29 (1)
Stoich.:	AB2C3D22E29 (1)
Weight, g/mol:	454.193567
ΔH_f, kcal/mol:	-71.72
Dipole, Da:	8.36
IP(EA), eV:	-9.23(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-chloro-1-(4-fluorophenyl)-3-methyl-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC[C@H](C)[C@@H](C(=O)NCCC1=NC2=C(S1)CCCC2)NC(=O)C3=CC=CC=C3

DOS

IR

Vibrations