Geometry & MOs

Info

ID:	34680
PubChem CID:	7978819
Reduced:	ClO3N4C20H21 (1)
Stoich.:	AB3C4D20E21 (1)
Weight, g/mol:	381.181919
ΔH_f, kcal/mol:	-49.4
Dipole, Da:	10.73
IP(EA), eV:	-9.17(-1.2)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(cyclohexylamino)-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)NC2=CC=C(C=C2)C#N)Cl

DOS

IR

Vibrations