Geometry & MOs

Info

ID:	424977
PubChem CID:	135124671
Reduced:	SN3O4C27H31 (1)
Stoich.:	AB3C4D27E31 (1)
Weight, g/mol:	469.03612
ΔH_f, kcal/mol:	-77.32
Dipole, Da:	3.82
IP(EA), eV:	-8.75(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 1-(3-bromophenyl)-5-[(1R,2R)-2-[1-(2,2,2-trifluoroethyl)triazol-4-yl]cyclopropyl]pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)[C@@H](CC(=O)OC)C3=CC(=C(S3)C)COCC4=CC=C(C=C4)OC)C)N=N1

DOS

IR

Vibrations