Geometry & MOs

Info

ID:	318214
PubChem CID:	126649611
Reduced:	O4N7C29H35 (1)
Stoich.:	A4B7C29D35 (1)
Weight, g/mol:	481.218841
ΔH_f, kcal/mol:	-26.61
Dipole, Da:	5.38
IP(EA), eV:	-8.19(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[3-[[4-ethoxycarbonyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)N3C=CC4=C3C=CC(=C4)OCCO)OC

DOS

IR

Vibrations