Geometry & MOs

Info

ID:

174678

PubChem CID:

75806051

Reduced:

BrN4O4H16C21 (1)

Stoich.:

AB4C4D16E21 (1)

Weight, g/mol:

427.036471

ΔHf, kcal/mol:

3.1

Dipole, Da:

13.67

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.906690

Charge, e:

 -1

Chem-info

IUPAC name:

7-(3-chlorophenyl)-3-[(4-chlorophenyl)carbamoyl]-6,7-dihydropyrazolo[1,5-a]pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)NC(=O)C2=C3N=C(CC(N3N=C2)C4=CC=C(C=C4)Br)C(=O)[O-]

DOS

IR

Vibrations