Geometry & MOs

Info

ID:	295058
PubChem CID:	117513601
Reduced:	ClN2O4C16H17 (1)
Stoich.:	AB2C4D16E17 (1)
Weight, g/mol:	336.01095
ΔH_f, kcal/mol:	-84.99
Dipole, Da:	7.67
IP(EA), eV:	-8.86(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[3-bromo-5-(cyclopropylmethoxy)phenyl]-1H-pyrazole-5-carboxylic acid

Drug info:

PubChemData

Smile

CN1C(=CC(=N1)C(=O)O)C2=CC(=C(C(=C2)Cl)OC)OCC3CC3

DOS

IR

Vibrations