Geometry & MOs

Info

ID:	325809
PubChem CID:	126685067
Reduced:	Cl2N3O9C30H35 (1)
Stoich.:	A2B3C9D30E35 (1)
Weight, g/mol:	326.174276
ΔH_f, kcal/mol:	-364.27
Dipole, Da:	11.27
IP(EA), eV:	-9.09(-1.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[3-methyl-1-(5-methylpyridin-3-yl)pyrazol-4-yl]-N-prop-2-ynylcarbamate

Drug info:

PubChemData

Smile

CCCC[C@@]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC[C@@H]2CCCN2C(=O)OC3=C(C=C(C=C3)Cl)C4=NC(=O)C5=C(N4)C=CC(=C5)Cl

DOS

IR

Vibrations