Geometry & MOs

Info

ID:	415964
PubChem CID:	135088969
Reduced:	ON3C8H10 (2)
Stoich.:	AB3C8D10 (2)
Weight, g/mol:	331.200825
ΔH_f, kcal/mol:	-7.63
Dipole, Da:	7.95
IP(EA), eV:	-9.11(-1.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1=CC(=NC2=CC(=NN12)C(=O)N(CCO)CC3=CN=C(N3)C)C

DOS

IR

Vibrations