Geometry & MOs

Info

ID:	85876
PubChem CID:	49879840
Reduced:	SBr2N2O3H16C19 (1)
Stoich.:	AB2C2D3E16F19 (1)
Weight, g/mol:	362.174276
ΔH_f, kcal/mol:	-31.69
Dipole, Da:	6.3
IP(EA), eV:	-8.94(-1.13)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(2,3-dimethylphenyl)-3-[(Z)-[3-methyl-1-(4-methylphenyl)-5-oxopyrazol-4-ylidene]methyl]urea

Drug info:

PubChemData

Smile

CCC1=CC=C(C=C1)NC2=NC(=O)/C(=C/C3=CC(=C(C(=C3Br)Br)O)OC)/S2

DOS

IR

Vibrations