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

C18H14F3N3O — CID 24979717

IUPAC1-(4-methylphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCc1ccc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1
InChIInChI=1S/C18H14F3N3O/c1-11-2-4-12(5-3-11)16-17-14-7-6-13(18(19,20)21)10-15(14)24(25)23(17)9-8-22-16/h2-7,10H,8-9H2,1H3
InChIKeyGRTWIZTUMSVIQZ-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.45
Rot. Bonds1

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

1-(4-methylphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium (PubChem CID 24979717) has the molecular formula C18H14F3N3O and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-(4-methylphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium.

Molecular Properties

Compound Name1-(4-methylphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
PubChem CID24979717
Molecular FormulaC18H14F3N3O
Molecular Weight345.32 g/mol
Exact Mass345.11
IUPAC Name1-(4-methylphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCc1ccc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1
InChIInChI=1S/C18H14F3N3O/c1-11-2-4-12(5-3-11)16-17-14-7-6-13(18(19,20)21)10-15(14)24(25)23(17)9-8-22-16/h2-7,10H,8-9H2,1H3
InChIKeyGRTWIZTUMSVIQZ-UHFFFAOYSA-N
XLogP3.45
TPSA44.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.45
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-methylphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The IUPAC name of 1-(4-methylphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium (CID 24979717) is 1-(4-methylphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium.
What is the SMILES notation for 1-(4-methylphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The canonical SMILES for 1-(4-methylphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium is Cc1ccc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1.
What is the InChIKey of 1-(4-methylphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The InChIKey is GRTWIZTUMSVIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O/c1-11-2-4-12(5-3-11)16-17-14-7-6-13(18(19,20)21)10-15(14)24(25)23(17)9-8-22-16/h2-7,10H,8-9H2,1H3.
What are the key properties of 1-(4-methylphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
1-(4-methylphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium has a molecular weight of 345.32 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium is sourced from PubChem (CID 24979717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).