Geometry & MOs

Info

ID:	174679
PubChem CID:	75806055
Reduced:	Cl2O3N4H13C20 (1)
Stoich.:	A2B3C4D13E20 (1)
Weight, g/mol:	428.044296
ΔH_f, kcal/mol:	28.92
Dipole, Da:	8.86
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.016528
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C(N2C(=C(C=N2)C(=O)NC3=CC=C(C=C3)Cl)N=C1C(=O)[O-])C4=CC(=CC=C4)Cl

DOS

IR

Vibrations