Geometry & MOs

Info

ID:	133896
PubChem CID:	51610267
Reduced:	FS2O3N7H15C18 (1)
Stoich.:	AB2C3D7E15F18 (1)
Weight, g/mol:	462.186732
ΔH_f, kcal/mol:	37.25
Dipole, Da:	5.43
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.048442
Charge, e:	0

Chem-info

IUPAC name:

[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CCC1=NN2C(=CC(=NC2=N1)CSC3=NN=C(S3)NC(=O)COC4=CC=CC=C4F)[O-]

DOS

IR

Vibrations