Geometry & MOs

Info

ID:	188124
PubChem CID:	77669835
Reduced:	N4O4C27H28 (1)
Stoich.:	A4B4C27D28 (1)
Weight, g/mol:	316.124549
ΔH_f, kcal/mol:	-45.97
Dipole, Da:	2.89
IP(EA), eV:	-8.69(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4-methylsulfanylphenyl)methyl 3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C)C)C=CC(=O)OCC(=O)N2C(CC(=N2)C3=CC=CC=C3)C4=CC=C(C=C4)OC

DOS

IR

Vibrations