1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium

C17H11ClF3N3O — CID 24979722

IUPAC1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILES[O-][n+]1c2cc(C(F)(F)F)ccc2c2n1CCN=C2c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClF3N3O/c18-12-4-1-10(2-5-12)15-16-13-6-3-11(17(19,20)21)9-14(13)24(25)23(16)8-7-22-15/h1-6,9H,7-8H2
InChIKeyZFPLAPUDDYWJCO-UHFFFAOYSA-N
MW365.74 g/mol
LogP3.80
Rot. Bonds1

About 1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium

1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium (PubChem CID 24979722) has the molecular formula C17H11ClF3N3O and a molecular weight of 365.74 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
PubChem CID24979722
Molecular FormulaC17H11ClF3N3O
Molecular Weight365.74 g/mol
Exact Mass365.05
IUPAC Name1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILES[O-][n+]1c2cc(C(F)(F)F)ccc2c2n1CCN=C2c1ccc(Cl)cc1
InChIInChI=1S/C17H11ClF3N3O/c18-12-4-1-10(2-5-12)15-16-13-6-3-11(17(19,20)21)9-14(13)24(25)23(16)8-7-22-15/h1-6,9H,7-8H2
InChIKeyZFPLAPUDDYWJCO-UHFFFAOYSA-N
XLogP3.80
TPSA44.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The IUPAC name of 1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium (CID 24979722) is 1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium.
What is the SMILES notation for 1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The canonical SMILES for 1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium is [O-][n+]1c2cc(C(F)(F)F)ccc2c2n1CCN=C2c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The InChIKey is ZFPLAPUDDYWJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O/c18-12-4-1-10(2-5-12)15-16-13-6-3-11(17(19,20)21)9-14(13)24(25)23(16)8-7-22-15/h1-6,9H,7-8H2.
What are the key properties of 1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium has a molecular weight of 365.74 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium is sourced from PubChem (CID 24979722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).