Geometry & MOs

Info

ID:	132809
PubChem CID:	51424774
Reduced:	ClFO2N4C27H31 (1)
Stoich.:	ABC2D4E27F31 (1)
Weight, g/mol:	310.044438
ΔH_f, kcal/mol:	-38.32
Dipole, Da:	17.5
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.177269
Charge, e:	0

Chem-info

IUPAC name:

(4-chloro-1-ethylpyrazol-3-yl)-[(5R)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=C(N=C(O1)C2=CC(=CC=C2)Cl)C[NH+]3CCC(CC3)C(=O)N4CCN(CC4)C5=CC=CC=C5F

DOS

IR

Vibrations