Geometry & MOs

Info

ID:	133660
PubChem CID:	51570702
Reduced:	S2O3N4C17H23 (1)
Stoich.:	A2B3C4D17E23 (1)
Weight, g/mol:	397.131008
ΔH_f, kcal/mol:	-61.88
Dipole, Da:	6.01
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.160079
Charge, e:	0

Chem-info

IUPAC name:

[(5S)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone

Drug info:

PubChemData

Smile

CC1=C2C(=NC(=S)N(C2=O)CCCN3CCOCC3)SC1=C(N(C)C)[O-]

DOS

IR

Vibrations