Geometry & MOs

Info

ID:	415842
PubChem CID:	135088844
Reduced:	ClNSO3C16H22 (1)
Stoich.:	ABCD3E16F22 (1)
Weight, g/mol:	365.185175
ΔH_f, kcal/mol:	-140.2
Dipole, Da:	2.99
IP(EA), eV:	-9.56(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-N-[(2-imidazol-1-ylphenyl)methyl]propanamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1Cl)S(=O)(=O)N2CCC[C@@]3(C2)CCC[C@H]3O

DOS

IR

Vibrations