ethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid

C16H15F3N2O5S — CID 144727530

IUPACethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid
SMILESCC.Cc1cn2nc3ccccc3c2c(OS(=O)(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C14H9F3N2O5S.C2H6/c1-7-6-19-11(8-4-2-3-5-9(8)18-19)12(10(7)13(20)21)24-25(22,23)14(15,16)17;1-2/h2-6H,1H3,(H,20,21);1-2H3
InChIKeyAZJJJHGYKJTIFU-UHFFFAOYSA-N
MW404.37 g/mol
LogP3.75
Rot. Bonds3

About ethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid

ethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid (PubChem CID 144727530) has the molecular formula C16H15F3N2O5S and a molecular weight of 404.37 g/mol. Its IUPAC name is ethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid.

Molecular Properties

Compound Nameethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid
PubChem CID144727530
Molecular FormulaC16H15F3N2O5S
Molecular Weight404.37 g/mol
Exact Mass404.07
IUPAC Nameethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid
SMILESCC.Cc1cn2nc3ccccc3c2c(OS(=O)(=O)C(F)(F)F)c1C(=O)O
InChIInChI=1S/C14H9F3N2O5S.C2H6/c1-7-6-19-11(8-4-2-3-5-9(8)18-19)12(10(7)13(20)21)24-25(22,23)14(15,16)17;1-2/h2-6H,1H3,(H,20,21);1-2H3
InChIKeyAZJJJHGYKJTIFU-UHFFFAOYSA-N
XLogP3.75
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[(2-methylpropan-2-yl)oxy]-2-[8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazol-9-yl]acetate
CID 117603295
(S)-methyl 2-(tert-butoxy)-2-(8-methyl-10-(((trifluoromethyl)sulfonyl)oxy)pyrido[1,2-b]indazol-9-yl)acetate
CID 117603296
2-(3-Bromophenyl)-6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 117603303
5-Tert-butyl 2-methyl 6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-2,5-dicarboxylate
CID 117603408
Methyl 2-(8-methyl-10-(((trifluoromethyl)sulfonyl)oxy)pyrido[1,2-b]indazol-9-yl)-2-oxoacetate
CID 117603466
2-[1,8-Dimethyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazol-9-yl]-2-oxoacetic acid
CID 117603467
Methyl 2-hydroxy-2-[8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazol-9-yl]acetate
CID 117603558
(S)-methyl 2-hydroxy-2-(8-methyl-10-(((trifluoromethyl)sulfonyl)oxy)pyrido[1,2-b]indazol-9-yl)acetate
CID 117603559
tert-Butyl 2-(3-bromophenyl)-6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-5-carboxylate
CID 117603586
8-Methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid
CID 117603783
Tert-butyl 8-methyl-10-(((trifluoromethyl)sulfonyl)oxy)pyrido[1,2-b]indazole-9-carboxylate
CID 117604098
2-(Methoxycarbonyl)-6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 117604108

Frequently Asked Questions

What is the IUPAC name of ethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid?
The IUPAC name of ethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid (CID 144727530) is ethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid.
What is the SMILES notation for ethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid?
The canonical SMILES for ethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid is CC.Cc1cn2nc3ccccc3c2c(OS(=O)(=O)C(F)(F)F)c1C(=O)O.
What is the InChIKey of ethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid?
The InChIKey is AZJJJHGYKJTIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O5S.C2H6/c1-7-6-19-11(8-4-2-3-5-9(8)18-19)12(10(7)13(20)21)24-25(22,23)14(15,16)17;1-2/h2-6H,1H3,(H,20,21);1-2H3.
What are the key properties of ethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid?
ethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid has a molecular weight of 404.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid is sourced from PubChem (CID 144727530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).