Geometry & MOs

Info

ID:

169826

PubChem CID:

75155772

Reduced:

OSCl2N5C25H27 (1)

Stoich.:

ABC2D5E25F27 (1)

Weight, g/mol:

531.126252

ΔHf, kcal/mol:

22.38

Dipole, Da:

6.56

IP(EA), eV:

 -8.52(-0.5)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-(3-chloro-4-methoxyphenyl)-4-[2-(4-chlorophenyl)-7-oxo-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carbothioamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)NC(=S)N2CCC(CC2)C3=CC(=O)N4C(N3)CC(N4)C5=CC=C(C=C5)Cl)Cl

DOS

IR

Vibrations