Geometry & MOs

Info

ID:

230246

PubChem CID:

87570513

Reduced:

SCl2O3N4C24H32 (1)

Stoich.:

AB2C3D4E24F32 (1)

Weight, g/mol:

606.15657

ΔHf, kcal/mol:

-94.93

Dipole, Da:

1.59

IP(EA), eV:

 -8.63(-1.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[1-[4-bromo-3-(trifluoromethyl)phenyl]-5-methyl-3-pyrimidin-5-ylpyrazol-4-yl]-2-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]acetaldehyde

Drug info:

PubChemData

Smile

CC1=CC(=NC(=C1C(=O)NCC[C@@H](C)N2CCC(CC2)NC(C3=CSC=C3)C(=O)COC)Cl)Cl

DOS

IR

Vibrations