Geometry & MOs

Info

ID:	243192
PubChem CID:	99216786
Reduced:	BrOSN2C19H21 (1)
Stoich.:	ABCD2E19F21 (1)
Weight, g/mol:	417.229538
ΔH_f, kcal/mol:	30.63
Dipole, Da:	2.92
IP(EA), eV:	-8.27(-1.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(4S)-1-tert-butyl-4,5,6,7-tetrahydroindazol-4-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CN(C1CCN(CC1)C(=O)/C=C/C2=CC=C(S2)Br)C3=CC=CC=C3

DOS

IR

Vibrations