Geometry & MOs

Info

ID:

167996

PubChem CID:

74911019

Reduced:

O3N8C29H34 (1)

Stoich.:

A3B8C29D34 (1)

Weight, g/mol:

490.207701

ΔHf, kcal/mol:

-26.62

Dipole, Da:

4.62

IP(EA), eV:

 -9.09(-0.38)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[1-(3,4-dimethylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]-5-methylpyrazol-3-yl]-2-nitrobenzamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)N2C3C(CN2)C(=O)NC(N3)N4C(=CC(=N4)C)NC(=O)C5CC(=O)N(C5)C6=CC=CC=C6C)C

DOS

IR

Vibrations