Geometry & MOs

Info

ID:	124437
PubChem CID:	50883288
Reduced:	NOH13C15 (1)
Stoich.:	ABC13D15 (1)
Weight, g/mol:	442.129549
ΔH_f, kcal/mol:	34.96
Dipole, Da:	2.81
IP(EA), eV:	-9.25(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

propan-2-yl 2-chloro-5-[(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoate

Drug info:

PubChemData

Smile

COC1=C(C=CC=C1C#N)CC2=CC=CC=C2

DOS

IR

Vibrations