Geometry & MOs

Info

ID:	165709
PubChem CID:	74585766
Reduced:	SN2O3C15H23 (1)
Stoich.:	AB2C3D15E23 (1)
Weight, g/mol:	428.125133
ΔH_f, kcal/mol:	-107.99
Dipole, Da:	4.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754831
Charge, e:	0

Chem-info

IUPAC name:

N-(2-chloro-5-methoxyphenyl)-2-(4-methoxyphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrazolo[1,5-a]pyrimidine-7-carboxamide

Drug info:

PubChemData

Smile

CC1=CC(=CC(=C1)NC(=O)C[NH+](C)C2CCS(=O)(=O)C2)C

DOS

IR

Vibrations