Geometry & MOs

Info

ID:

437209

PubChem CID:

135215906

Reduced:

O6N15F19H70C91 (1)

Stoich.:

A6B15C19D70E91 (1)

Weight, g/mol:

318.155512

ΔHf, kcal/mol:

-832.98

Dipole, Da:

4.03

IP(EA), eV:

 -9.46(-1.04)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-(2,2-dimethylcyclopentyl)-5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]2[C@@H]1C(C3=C2C(=NN3CC(=O)N[C@@H](CC4=CC(=CC(=C4)F)F)C5=C(C=C(C=N5)C6=C(C=C(C=C6F)C[C@@H](C7=C(C=C(C=N7)C8=C(C=C(C=C8F)CC(C9=C(C=CC=N9)C1=CC(=C(C=C1)F)C(=O)N)NC(=O)CN1C2=C(CC(C2)C)C(=N1)C(F)F)F)C1=CC(=C(C=C1)F)C(=O)N)NC(=O)CN1C2=C(CC(C2(F)F)C)C(=N1)C(F)F)F)C1=CC(=C(C=C1)F)C(=O)N)C(F)F)(F)F

DOS

IR

Vibrations