Geometry & MOs

Info

ID:

167072

PubChem CID:

74776631

Reduced:

F2O2N7C23H23 (1)

Stoich.:

A2B2C7D23E23 (1)

Weight, g/mol:

499.194358

ΔHf, kcal/mol:

-52.42

Dipole, Da:

7.01

IP(EA), eV:

 -8.41(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-methyl-2-[1-(3-methylphenyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[3,4-d]pyrimidin-6-yl]pyrazol-3-yl]-2-(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C3C(CN2)C(=O)NC(N3)N4C(=CC(=N4)C)NC(=O)C5=CC(=C(C=C5)F)F

DOS

IR

Vibrations