Geometry & MOs

Info

ID:	29292
PubChem CID:	832848
Reduced:	OCl2N2H12C16 (1)
Stoich.:	AB2C2D12E16 (1)
Weight, g/mol:	345.045109
ΔH_f, kcal/mol:	-4.47
Dipole, Da:	4.58
IP(EA), eV:	-9.12(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(1S)-1-(4-chlorophenyl)-2,2-dicyanoethyl]-5-methyl-3-oxo-1H-pyrazole-2-carbothioamide

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)N2C(=NC3=C(C2=O)C=C(C=C3Cl)Cl)C

DOS

IR

Vibrations