Geometry & MOs

Info

ID:	404128
PubChem CID:	135065100
Reduced:	ClN2O2H15C18 (1)
Stoich.:	AB2C2D15E18 (1)
Weight, g/mol:	402.113506
ΔH_f, kcal/mol:	-8.4
Dipole, Da:	0.54
IP(EA), eV:	-9.23(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

benzyl 3-(4-chlorophenyl)-5-methyl-1-phenylpyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C(=NN1C2=CC=C(C=C2)Cl)C3=CC=CC=C3)C(=O)OC

DOS

IR

Vibrations