Geometry & MOs

Info

ID:	426583
PubChem CID:	135150721
Reduced:	N3O3F5H20C25 (1)
Stoich.:	A3B3C5D20E25 (1)
Weight, g/mol:	247.059306
ΔH_f, kcal/mol:	-270.02
Dipole, Da:	6.6
IP(EA), eV:	-9.01(-1.3)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 5-nitro-2-(1H-pyrazol-4-yl)benzoate

Drug info:

PubChemData

Smile

C1CC(C1)N2C=C(C=N2)C3=C(C=C(C=C3F)NC(=O)C4(CC4)C5=C(C=C(C=C5)C(F)(F)F)F)C(=O)O

DOS

IR

Vibrations