Geometry & MOs

Info

ID:	227240
PubChem CID:	87560778
Reduced:	S2N7O9C23H23 (1)
Stoich.:	A2B7C9D23E23 (1)
Weight, g/mol:	396.040305
ΔH_f, kcal/mol:	-120.26
Dipole, Da:	8.5
IP(EA), eV:	-9.43(-2.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 1-(5-fluoro-2-methylphenyl)-5-(trifluoromethylsulfonyloxy)pyrazole-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C(=C1)[N+](=O)[O-])S(=O)(=O)NC2=C(SC(=C2)C3=CC=C(C=C3)[N+](=O)[O-])C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

DOS

IR

Vibrations