Geometry & MOs

Info

ID:	34456
PubChem CID:	7978487
Reduced:	ClN2O5C19H21 (1)
Stoich.:	AB2C5D19E21 (1)
Weight, g/mol:	393.109149
ΔH_f, kcal/mol:	-152.06
Dipole, Da:	2.94
IP(EA), eV:	-9.08(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1-butyl-5-chloro-3-methylpyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)C(=O)OCC(=O)C2=CC3=C(C=C2)OCCO3)Cl

DOS

IR

Vibrations