Geometry & MOs

Info

ID:	422465
PubChem CID:	135117879
Reduced:	O3N4C20H26 (1)
Stoich.:	A3B4C20D26 (1)
Weight, g/mol:	317.185175
ΔH_f, kcal/mol:	-38.89
Dipole, Da:	5.56
IP(EA), eV:	-8.54(-0.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

Drug info:

PubChemData

Smile

CN1CCN(CC1)C(=O)C2=C(ON=C2N3CCCC3)C4=CC=C(C=C4)OC

DOS

IR

Vibrations