Geometry & MOs

Info

ID:	166388
PubChem CID:	74682052
Reduced:	SO2N4C18H25 (1)
Stoich.:	AB2C4D18E25 (1)
Weight, g/mol:	584.00494
ΔH_f, kcal/mol:	-46.77
Dipole, Da:	15.7
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.758069
Charge, e:	0

Chem-info

IUPAC name:

5-(4-bromophenyl)-3-chloro-N-[4-(trifluoromethoxy)phenyl]-7-(trifluoromethyl)-1,2,3,5,6,7-hexahydropyrazolo[1,5-a]pyrimidine-2-carboxamide

Drug info:

PubChemData

Smile

CC[NH+](CC)CCCNC=C1C(=O)NC(=S)N(C1=O)C2=CC=CC=C2

DOS

IR

Vibrations