Geometry & MOs

Info

ID:	34631
PubChem CID:	7978755
Reduced:	ClO3N5C20H20 (1)
Stoich.:	AB3C5D20E20 (1)
Weight, g/mol:	394.104397
ΔH_f, kcal/mol:	-38.41
Dipole, Da:	7.11
IP(EA), eV:	-8.99(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)C(=O)OCC(=O)C(=C2NC3=CC=CC=C3N2)C#N)Cl

DOS

IR

Vibrations