Geometry & MOs

Info

ID:	145181
PubChem CID:	53475037
Reduced:	N12O17C86H134 (1)
Stoich.:	A12B17C86D134 (1)
Weight, g/mol:	411.96395
ΔH_f, kcal/mol:	-652.22
Dipole, Da:	7.16
IP(EA), eV:	-8.2(-0.41)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(3-chloro-4-fluorophenyl)-4-iodo-5-(4-methylphenyl)pyrazole

Drug info:

Smile

CC[C@H](C)[C@@H](C(=O)N(CC1=C(C=C(C=C1)OC)OC)C(C)(C)C(=O)N[C@@H](C)CN2C=C(N=N2)COCC(=O)O[C@@H]3CC[C@]4([C@@H](C3)CC[C@@H]5[C@@H]4CC[C@]6([C@H]5CC[C@@H]6[C@H](C)CCC(=O)OCC7=CN(N=N7)C[C@H](C)NC(=O)C(C)(C)N(CC8=C(C=C(C=C8)OC)OC)C(=O)[C@H]([C@@H](C)CC)NC(=O)OC(C)(C)C)C)C)NC(=O)OC(C)(C)C

DOS

IR

Vibrations