Geometry & MOs

Info

ID:	174676
PubChem CID:	75806049
Reduced:	BrN4O4H18C22 (1)
Stoich.:	AB4C4D18E22 (1)
Weight, g/mol:	482.05897
ΔH_f, kcal/mol:	-4.28
Dipole, Da:	16.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.892357
Charge, e:	0

Chem-info

IUPAC name:

7-(4-bromophenyl)-3-[(4-ethoxyphenyl)carbamoyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid

Drug info:

PubChemData

Smile

CCOC1=CC=C(C=C1)NC(=O)C2=C3N=C(CC(N3N=C2)C4=CC=C(C=C4)Br)C(=O)[O-]

DOS

IR

Vibrations