Geometry & MOs

Info

ID:	34500
PubChem CID:	7978575
Reduced:	ClN3O3C22H32 (1)
Stoich.:	AB3C3D22E32 (1)
Weight, g/mol:	388.130218
ΔH_f, kcal/mol:	-156.2
Dipole, Da:	6.62
IP(EA), eV:	-9.59(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S)-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)NC23CC4CC(C2)CC(C4)C3)Cl

DOS

IR

Vibrations