Geometry & MOs

Info

ID:	321402
PubChem CID:	126665957
Reduced:	ClFON5C14H16 (1)
Stoich.:	ABCD5E14F16 (1)
Weight, g/mol:	609.267522
ΔH_f, kcal/mol:	-14.71
Dipole, Da:	4.24
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.947401
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[[3-[5-[[3-[[cyclopropyl(methyl)amino]-(1H-pyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

Drug info:

PubChemData

Smile

CC1=C(C=CC(=C1)F)C[N+]2(C(=O)C3=C(N=CN3)N=C2N)C.Cl

DOS

IR

Vibrations