Geometry & MOs

Info

ID:	62849
PubChem CID:	26737248
Reduced:	SO3N6C16H18 (1)
Stoich.:	AB3C6D16E18 (1)
Weight, g/mol:	445.96445
ΔH_f, kcal/mol:	-28.51
Dipole, Da:	6.67
IP(EA), eV:	-9.14(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CN(CCN1C2=NC=CC=N2)C(=O)C3=CN4CCS(=O)(=O)N=C4C=C3

DOS

IR

Vibrations