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

C19H16F3N3O2 — CID 71729803

IUPAC1-(4-methoxyphenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCOc1ccc(C2=NCC(C)n3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1
InChIInChI=1S/C19H16F3N3O2/c1-11-10-23-17(12-3-6-14(27-2)7-4-12)18-15-8-5-13(19(20,21)22)9-16(15)25(26)24(11)18/h3-9,11H,10H2,1-2H3
InChIKeyURIYWYXYGUKCTI-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.71
Rot. Bonds2

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

1-(4-methoxyphenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium (PubChem CID 71729803) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
PubChem CID71729803
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC Name1-(4-methoxyphenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCOc1ccc(C2=NCC(C)n3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1
InChIInChI=1S/C19H16F3N3O2/c1-11-10-23-17(12-3-6-14(27-2)7-4-12)18-15-8-5-13(19(20,21)22)9-16(15)25(26)24(11)18/h3-9,11H,10H2,1-2H3
InChIKeyURIYWYXYGUKCTI-UHFFFAOYSA-N
XLogP3.71
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.71
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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Related Compounds

4-(4-Methoxy-phenyl)-7-nitro-1,2-dihydro-3,9,9a-triaza-fluorene
CID 24979615
4-(4-Methoxy-phenyl)-7-trifluoromethyl-1,2-dihydro-3,9,9a-triaza-fluorene 9-oxide
CID 24979617
4-(4-Chloro-phenyl)-7-methoxy-1,2-dihydro-3,9,9a-triaza-fluorene 9-oxide
CID 25102386
7-Methoxy-4-p-tolyl-1,2-dihydro-3,9,9a-triaza-fluorene 9-oxide
CID 25102643
4-(4-Methoxy-phenyl)-1,2-dihydro-3,9,9a-triaza-fluorene
CID 25161741
N-[2-[3-[(4-methoxyphenyl)methoxy]indazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 51357598
Benzydamine N-oxide
CID 65465
4-(4-Methoxy-phenyl)-7-trifluoromethyl-1,2-dihydro-3,9,9a-triaza-fluorene
CID 24982167
3-[3-(4-Methoxy-benzoyl)-1-oxy-6-trifluoromethyl-indazol-2-yl]-propyl-ammonium; chloride
CID 24982189
7-Methoxy-4-p-tolyl-1,2-dihydro-3,9,9a-triaza-fluorene
CID 25102385
7-Methoxy-4-(4-methoxy-phenyl)-1,2-dihydro-3,9,9a-triaza-fluorene
CID 25102387
N-[2-[3-[(4-methoxyphenyl)methoxy]-5-nitroindazol-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 76328791

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The IUPAC name of 1-(4-methoxyphenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium (CID 71729803) is 1-(4-methoxyphenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The canonical SMILES for 1-(4-methoxyphenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium is COc1ccc(C2=NCC(C)n3c2c2ccc(C(F)(F)F)cc2[n+]3[O-])cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The InChIKey is URIYWYXYGUKCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c1-11-10-23-17(12-3-6-14(27-2)7-4-12)18-15-8-5-13(19(20,21)22)9-16(15)25(26)24(11)18/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
1-(4-methoxyphenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium has a molecular weight of 375.35 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium is sourced from PubChem (CID 71729803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).