Geometry & MOs

Info

ID:	243661
PubChem CID:	99233736
Reduced:	SN4O5C22H30 (1)
Stoich.:	AB4C5D22E30 (1)
Weight, g/mol:	476.1423
ΔH_f, kcal/mol:	-170.77
Dipole, Da:	3.13
IP(EA), eV:	-8.77(-0.81)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[[(3R)-1-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]piperidin-3-yl]methyl]carbamate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NC[C@@H]1CCCN(C1)C(=O)CSC2=NN=C(O2)C3=CC=C(C=C3)OC

DOS

IR

Vibrations