Geometry & MOs

Info

ID:	182395
PubChem CID:	76884250
Reduced:	ClFO2S2N3H17C18 (1)
Stoich.:	ABC2D2E3F17G18 (1)
Weight, g/mol:	458.231791
ΔH_f, kcal/mol:	-73.32
Dipole, Da:	9.3
IP(EA), eV:	-8.95(-1.8)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(SC2=NC(=NC(=O)C12)CSC(C)C(=O)NC3=CC(=C(C=C3)Cl)F)C

DOS

IR

Vibrations