Geometry & MOs

Info

ID:	145274
PubChem CID:	53491042
Reduced:	SCl2O3N4H16C22 (1)
Stoich.:	AB2C3D4E16F22 (1)
Weight, g/mol:	256.121178
ΔH_f, kcal/mol:	12.2
Dipole, Da:	4.54
IP(EA), eV:	-9.56(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-1-(2-hydroxyphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one

Drug info:

PubChemData

Smile

CC1=C(C(=NO1)C)CNC2=C3C=CC(=CC3=NC=C2S(=O)(=O)C4=CC(=CC(=C4)Cl)Cl)C#N

DOS

IR

Vibrations