Geometry & MOs

Info

ID:

186230

PubChem CID:

77406125

Reduced:

O6N7C39H55 (1)

Stoich.:

A6B7C39D55 (1)

Weight, g/mol:

427.096666

ΔHf, kcal/mol:

-200.16

Dipole, Da:

6.15

IP(EA), eV:

 -8.84(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[[3-(2,4-dichlorophenyl)-2-methyl-7-oxo-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]benzonitrile

Drug info:

PubChemData

Smile

CC1(C2C1C(N(C2)C(=O)C(C3CC4=CC=CC=C4C3)NC(=O)NC(CN5CCCNC5=O)C(C)(C)C)C(=O)NC(C6CC6)C(=O)C(=O)NCC=C)C

DOS

IR

Vibrations