Geometry & MOs

Info

ID:

167997

PubChem CID:

74911085

Reduced:

O2N4C12H13 (2)

Stoich.:

A2B4C12D13 (2)

Weight, g/mol:

490.207701

ΔHf, kcal/mol:

19.68

Dipole, Da:

9.89

IP(EA), eV:

 -8.24(-2.0)

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]-3-nitrobenzamide

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[N+](=O)[O-])C

DOS

IR

Vibrations