Geometry & MOs

Info

ID:	34501
PubChem CID:	7978576
Reduced:	ClO3N4C19H21 (1)
Stoich.:	AB3C4D19E21 (1)
Weight, g/mol:	388.130218
ΔH_f, kcal/mol:	-70.19
Dipole, Da:	3.97
IP(EA), eV:	-9.33(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)C(=O)O[C@@H](C)C(=O)NC2=CC=CC=C2C#N)Cl

DOS

IR

Vibrations