Geometry & MOs

Info

ID:

168006

PubChem CID:

74911094

Reduced:

O2F3N7C25H26 (1)

Stoich.:

A2B3C7D25E26 (1)

Weight, g/mol:

513.210008

ΔHf, kcal/mol:

-141.34

Dipole, Da:

6.36

IP(EA), eV:

 -8.53(-1.25)

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]-4-(trifluoromethyl)benzamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations