Geometry & MOs

Info

ID:	134466
PubChem CID:	51701855
Reduced:	ClFN4O4H18C21 (1)
Stoich.:	ABC4D4E18F21 (1)
Weight, g/mol:	420.14337
ΔH_f, kcal/mol:	-97.08
Dipole, Da:	8.15
IP(EA), eV:	-8.46(-1.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methoxy-3-[[(7S)-3-methyl-5-oxo-2-phenyl-6,7-dihydro-1H-pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]benzoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C2=CNN3C2=NC(=O)C[C@H]3C(=O)NC4=CC(=C(C=C4)F)Cl)OC

DOS

IR

Vibrations