Geometry & MOs

Info

ID:	34608
PubChem CID:	7978725
Reduced:	ClN3O3C20H26 (1)
Stoich.:	AB3C3D20E26 (1)
Weight, g/mol:	420.156433
ΔH_f, kcal/mol:	-81.41
Dipole, Da:	4.77
IP(EA), eV:	-8.73(-0.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)C(=O)OCC(=O)C2=C(N(C(=C2)C)C3CC3)C)Cl

DOS

IR

Vibrations