Geometry & MOs

Info

ID:	71087
PubChem CID:	48414271
Reduced:	BrO2N3H16C17 (1)
Stoich.:	AB2C3D16E17 (1)
Weight, g/mol:	349.19026
ΔH_f, kcal/mol:	-8.6
Dipole, Da:	0.76
IP(EA), eV:	-9.01(-0.94)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[(5-methyl-1H-pyrazol-4-yl)methyl]-1-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=NN1)CNC(=O)COC2=CC3=C(C=C2)C=C(C=C3)Br

DOS

IR

Vibrations