Geometry & MOs

Info

ID:

392752

PubChem CID:

135017843

Reduced:

N2O7H13C19 (2)

Stoich.:

A2B7C13D19 (2)

Weight, g/mol:

345.147727

ΔHf, kcal/mol:

-286.47

Dipole, Da:

13.0

IP(EA), eV:

 -6.8(-2.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

ethyl 3-(4-cyanophenyl)-5-methyl-1-(4-methylphenyl)pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CC[C@@]12[C@@H](C3=C(C4=C(C5=C(C=CC(=O)C5=C(C4=C3C6(C1C7[C@@](O2)(C8=C9C(=C(C1=C(C=CC(=O)C1=C9O)O)[O-])C(=C8[C@H](C7(O6)CC)O)[N+]#N)O)O)O)O)[O-])[N+]#N)O

DOS

IR

Vibrations