3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate

C21H19F6N3O4 — CID 24979709

IUPAC3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate
SMILESCc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC[NH3+])cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H18F3N3O2.C2HF3O2/c1-12-3-5-13(6-4-12)18(26)17-15-8-7-14(19(20,21)22)11-16(15)25(27)24(17)10-2-9-23;3-2(4,5)1(6)7/h3-8,11H,2,9-10,23H2,1H3;(H,6,7)
InChIKeyREPPMGNLKIMKOI-UHFFFAOYSA-N
MW491.39 g/mol
LogP1.76
Rot. Bonds5

About 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate

3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate (PubChem CID 24979709) has the molecular formula C21H19F6N3O4 and a molecular weight of 491.39 g/mol. Its IUPAC name is 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate
PubChem CID24979709
Molecular FormulaC21H19F6N3O4
Molecular Weight491.39 g/mol
Exact Mass491.13
IUPAC Name3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate
SMILESCc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC[NH3+])cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C19H18F3N3O2.C2HF3O2/c1-12-3-5-13(6-4-12)18(26)17-15-8-7-14(19(20,21)22)11-16(15)25(27)24(17)10-2-9-23;3-2(4,5)1(6)7/h3-8,11H,2,9-10,23H2,1H3;(H,6,7)
InChIKeyREPPMGNLKIMKOI-UHFFFAOYSA-N
XLogP1.76
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate?
The IUPAC name of 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate (CID 24979709) is 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate is Cc1ccc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC[NH3+])cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate?
The InChIKey is REPPMGNLKIMKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2.C2HF3O2/c1-12-3-5-13(6-4-12)18(26)17-15-8-7-14(19(20,21)22)11-16(15)25(27)24(17)10-2-9-23;3-2(4,5)1(6)7/h3-8,11H,2,9-10,23H2,1H3;(H,6,7).
What are the key properties of 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate?
3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate has a molecular weight of 491.39 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylbenzoyl)-1-oxido-6-(trifluoromethyl)indazol-1-ium-2-yl]propylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 24979709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).