Geometry & MOs

Info

ID:	34678
PubChem CID:	7978814
Reduced:	ClN3O3C22H26 (1)
Stoich.:	AB3C3D22E26 (1)
Weight, g/mol:	403.166269
ΔH_f, kcal/mol:	-81.61
Dipole, Da:	5.79
IP(EA), eV:	-8.63(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)/C=C/C(=O)OCC(=O)N2CCCC3=CC=CC=C32)Cl

DOS

IR

Vibrations