Geometry & MOs

Info

ID:	33537
PubChem CID:	7886874
Reduced:	FON2S2H15C18 (1)
Stoich.:	ABC2D2E15F18 (1)
Weight, g/mol:	409.18017
ΔH_f, kcal/mol:	-6.9
Dipole, Da:	3.27
IP(EA), eV:	-8.65(-0.98)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(N-ethyl-4-fluoroanilino)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)C1=CC=C(C=C1)F)SC2=NC=NC3=C2C4=C(S3)CCC4

DOS

IR

Vibrations