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

C18H14F3N3O2 — CID 24979617

IUPAC1-(4-methoxyphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCOc1ccc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1
InChIInChI=1S/C18H14F3N3O2/c1-26-13-5-2-11(3-6-13)16-17-14-7-4-12(18(19,20)21)10-15(14)24(25)23(17)9-8-22-16/h2-7,10H,8-9H2,1H3
InChIKeyBJIPOZPVMVFTFV-UHFFFAOYSA-N
MW361.32 g/mol
LogP3.15
Rot. Bonds2

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

1-(4-methoxyphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium (PubChem CID 24979617) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
PubChem CID24979617
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Name1-(4-methoxyphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCOc1ccc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1
InChIInChI=1S/C18H14F3N3O2/c1-26-13-5-2-11(3-6-13)16-17-14-7-4-12(18(19,20)21)10-15(14)24(25)23(17)9-8-22-16/h2-7,10H,8-9H2,1H3
InChIKeyBJIPOZPVMVFTFV-UHFFFAOYSA-N
XLogP3.15
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The IUPAC name of 1-(4-methoxyphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium (CID 24979617) is 1-(4-methoxyphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium.
What is the SMILES notation for 1-(4-methoxyphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The canonical SMILES for 1-(4-methoxyphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium is COc1ccc(C2=NCCn3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The InChIKey is BJIPOZPVMVFTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-26-13-5-2-11(3-6-13)16-17-14-7-4-12(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-methoxyphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
1-(4-methoxyphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium has a molecular weight of 361.32 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium is sourced from PubChem (CID 24979617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).