Geometry & MOs

Info

ID:

442552

PubChem CID:

135252840

Reduced:

NO2H18C29 (2)

Stoich.:

AB2C18D29 (2)

Weight, g/mol:

458.254258

ΔHf, kcal/mol:

124.88

Dipole, Da:

3.86

IP(EA), eV:

 -8.29(-1.07)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3,3-dimethyl-1-[4-[5-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]pyridin-2-yl]piperazin-1-yl]butan-1-one

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(=O)C2=CC(=CC(=C2)N3C4=C(C5=CC=CC=C53)C6=C(C=C4)C7=CC=CC=C7N6C8=CC(=CC(=C8)C(=O)C9=CC=CC=C9)C(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1

DOS

IR

Vibrations