Geometry & MOs

Info

ID:	133661
PubChem CID:	51570703
Reduced:	F2O4N7C15H17 (1)
Stoich.:	A2B4C7D15E17 (1)
Weight, g/mol:	397.131008
ΔH_f, kcal/mol:	-95.18
Dipole, Da:	4.32
IP(EA), eV:	-9.83(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(5R)-5-(difluoromethyl)-5-hydroxy-3-methyl-4H-pyrazol-1-yl]-[1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazol-3-yl]methanone

Drug info:

PubChemData

Smile

CC1=NN([C@](C1)(C(F)F)O)C(=O)C2=NN(C=C2)CN3C(=C(C(=N3)C)[N+](=O)[O-])C

DOS

IR

Vibrations