Geometry & MOs

Info

ID:	34634
PubChem CID:	7978758
Reduced:	ClN3O3C21H26 (1)
Stoich.:	AB3C3D21E26 (1)
Weight, g/mol:	411.111647
ΔH_f, kcal/mol:	-125.07
Dipole, Da:	2.17
IP(EA), eV:	-9.49(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

Drug info:

PubChemData

Smile

C1C2CC3CC1CC(C2)(C3)C(=O)NNC(=O)CCNC(=O)C4=CC=C(C=C4)Cl

DOS

IR

Vibrations