Geometry & MOs

Info

ID:

307248

PubChem CID:

125293025

Reduced:

SN3O7C40H43 (1)

Stoich.:

AB3C7D40E43 (1)

Weight, g/mol:

317.160023

ΔHf, kcal/mol:

-204.56

Dipole, Da:

11.47

IP(EA), eV:

 -8.78(-1.28)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N'-(4-cyano-1H-pyrazol-5-yl)-N-[[(5R)-2-ethyl-3,5-dimethyl-1,5-dihydropyrazol-4-yl]methyl]oxamide

Drug info:

PubChemData

Smile

C[C@@H]1[C@@H](C(=O)OC2=C1C=C3C(=COC3=C2C)C(C)(C)C)CC(=O)N[C@@H](CC4=C5C=CC=CC5=NC4)C(=O)N[C@@H](CSCC6=CC=CC=C6)C(=O)O

DOS

IR

Vibrations