Geometry & MOs

Info

ID:	434813
PubChem CID:	135175754
Reduced:	N3F4O4H23C25 (1)
Stoich.:	A3B4C4D23E25 (1)
Weight, g/mol:	333.185255
ΔH_f, kcal/mol:	-291.21
Dipole, Da:	4.08
IP(EA), eV:	-8.84(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-amino-3-fluoro-2-[1-(2-methylpentan-2-yl)pyrazol-4-yl]benzoate

Drug info:

PubChemData

Smile

CC[C@H](C)N1C=C(C=N1)C2=C(C=C(C=C2)NC(=O)C3(CC3)C4=C(C=C(C=C4)OC(F)(F)F)F)C(=O)O

DOS

IR

Vibrations