6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid

C15H15F3N2O7S — CID 141473107

IUPAC6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid
SMILESCc1cn2nc(C(=O)O)cc2c(OS(=O)(=O)C(F)(F)F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C15H15F3N2O7S/c1-7-6-20-9(5-8(19-20)12(21)22)11(27-28(24,25)15(16,17)18)10(7)13(23)26-14(2,3)4/h5-6H,1-4H3,(H,21,22)
InChIKeyXMGRJJGJRXYZRP-UHFFFAOYSA-N
MW424.35 g/mol
LogP2.52
Rot. Bonds4

About 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid

6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid (PubChem CID 141473107) has the molecular formula C15H15F3N2O7S and a molecular weight of 424.35 g/mol. Its IUPAC name is 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid
PubChem CID141473107
Molecular FormulaC15H15F3N2O7S
Molecular Weight424.35 g/mol
Exact Mass424.06
IUPAC Name6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid
SMILESCc1cn2nc(C(=O)O)cc2c(OS(=O)(=O)C(F)(F)F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C15H15F3N2O7S/c1-7-6-20-9(5-8(19-20)12(21)22)11(27-28(24,25)15(16,17)18)10(7)13(23)26-14(2,3)4/h5-6H,1-4H3,(H,21,22)
InChIKeyXMGRJJGJRXYZRP-UHFFFAOYSA-N
XLogP2.52
TPSA124.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

5-(1-Hydroxy-2-methoxy-2-oxoethyl)-6-methyl-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 117602934
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
tert-Butyl 2-(3-bromophenyl)-6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-5-carboxylate
CID 117603586
Methyl 5-(chlorocarbonyl)-6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-2-carboxylate
CID 117603733
(S)-methyl 5-(1-hydroxy-2-methoxy-2-oxoethyl)-6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-2-carboxylate
CID 117603753
Methyl 5-(1-hydroxy-2-methoxy-2-oxoethyl)-6-methyl-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylate
CID 117603754
8-Methyl-10-(trifluoromethylsulfonyloxy)pyrido[1,2-b]indazole-9-carboxylic acid
CID 117603783
Methyl 5-(2-methoxy-2-oxoacetyl)-6-methyl-4-(((trifluoromethyl)sulfonyl)oxy)pyrazolo[1,5-a]pyridine-2-carboxylate
CID 117603831
5-[2-Methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-methyl-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid
CID 117603974
methyl 5-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-methyl-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylate
CID 117604066
Methyl 5-[2-methoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-methyl-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylate
CID 117604067

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid?
The IUPAC name of 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid (CID 141473107) is 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid?
The canonical SMILES for 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid is Cc1cn2nc(C(=O)O)cc2c(OS(=O)(=O)C(F)(F)F)c1C(=O)OC(C)(C)C.
What is the InChIKey of 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid?
The InChIKey is XMGRJJGJRXYZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O7S/c1-7-6-20-9(5-8(19-20)12(21)22)11(27-28(24,25)15(16,17)18)10(7)13(23)26-14(2,3)4/h5-6H,1-4H3,(H,21,22).
What are the key properties of 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid?
6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid has a molecular weight of 424.35 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethylsulfonyloxy)pyrazolo[1,5-a]pyridine-2-carboxylic acid is sourced from PubChem (CID 141473107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).