Geometry & MOs

Info

ID:

180100

PubChem CID:

76577319

Reduced:

ZnN8O12H56C57 (1)

Stoich.:

AB8C12D56E57 (1)

Weight, g/mol:

553.230074

ΔHf, kcal/mol:

80.64

Dipole, Da:

25.02

IP(EA), eV:

 -8.45(-3.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[4-(2-hydroxy-2-phenylethyl)-2-methylpiperazin-1-yl]-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

CCCOCC1=CC2=C(C=C1)C3=NC2=NC4=C5C=CC(=CC5=C([N-]4)N=C6C7=C(C=CC(=C7)OC8=CC=C(C=C8)C(=O)[O-])C(=N6)N=C9C1=C(C=C(C=C1)OCCOCCOCCOC)C(=N3)N9)OCCOCCOCCOC.[Zn+2]

DOS

IR

Vibrations