Geometry & MOs

Info

ID:	294906
PubChem CID:	117503850
Reduced:	BrClNOC13H17 (1)
Stoich.:	ABCDE13F17 (1)
Weight, g/mol:	318.113506
ΔH_f, kcal/mol:	-36.81
Dipole, Da:	1.45
IP(EA), eV:	-9.44(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-chloro-4-(4-methylcyclohexyl)phenyl]-1H-pyrazole-5-carboxylic acid

Drug info:

PubChemData

Smile

COCC1=C(C=C(C=C1Br)C2(CCCC2)N)Cl

DOS

IR

Vibrations