Geometry & MOs

Info

ID:	321293
PubChem CID:	126665687
Reduced:	OF3N6H23C28 (1)
Stoich.:	AB3C6D23E28 (1)
Weight, g/mol:	693.292675
ΔH_f, kcal/mol:	-11.43
Dipole, Da:	2.58
IP(EA), eV:	-9.01(-1.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[[cyclopropyl(methyl)amino]-(4-phenylmethoxyphenyl)methyl]phenyl]-2-[3-[cyclopropyl(methyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CN(C1CC1)C(C2=CC=NC=C2)C3=CC(=CC=C3)NC(=O)C4=CC(=NN4C5=CC=CC(=C5)C#N)C(F)(F)F

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CN(C1CC1)C(C2=CC=NC=C2)C3=CC(=CC=C3)NC(=O)C4=CC(=NN4C5=CC=CC(=C5)C#N)C(F)(F)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):