Geometry & MOs

Info

ID:	307862
PubChem CID:	125310048
Reduced:	FN3O6H22C23 (1)
Stoich.:	AB3C6D22E23 (1)
Weight, g/mol:	297.068033
ΔH_f, kcal/mol:	-225.82
Dipole, Da:	5.26
IP(EA), eV:	-8.66(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3S)-5-(3-chloro-4-fluoroanilino)-3-methyl-3H-pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

COCCN1C(=O)[C@@H]2[C@@H](N[C@]3([C@H]2C1=O)C4=C(C=CC(=C4)F)NC3=O)CC5=CC(=C(C=C5)O)O

DOS

IR

Vibrations