Geometry & MOs

Info

ID:	73815
PubChem CID:	48420521
Reduced:	SN2O4H12C17 (1)
Stoich.:	AB2C4D12E17 (1)
Weight, g/mol:	321.147727
ΔH_f, kcal/mol:	5.82
Dipole, Da:	4.09
IP(EA), eV:	-9.95(-2.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[phenyl(pyridin-4-yl)methyl] 5-propan-2-yl-1H-pyrazole-3-carboxylate

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C(C2=CC=NC=C2)OC(=O)C3=CSC(=C3)[N+](=O)[O-]

DOS

IR

Vibrations