2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

C15H14F3N3O6S — CID 118469365

IUPAC2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESCOc1ccc(-n2nc3c(c2OS(=O)(=O)C(F)(F)F)CN(C(=O)O)CC3)cc1
InChIInChI=1S/C15H14F3N3O6S/c1-26-10-4-2-9(3-5-10)21-13(27-28(24,25)15(16,17)18)11-8-20(14(22)23)7-6-12(11)19-21/h2-5H,6-8H2,1H3,(H,22,23)
InChIKeyFZSPGEKRAICGHZ-UHFFFAOYSA-N
MW421.35 g/mol
LogP2.15
Rot. Bonds4

About 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid

2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 118469365) has the molecular formula C15H14F3N3O6S and a molecular weight of 421.35 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID118469365
Molecular FormulaC15H14F3N3O6S
Molecular Weight421.35 g/mol
Exact Mass421.06
IUPAC Name2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESCOc1ccc(-n2nc3c(c2OS(=O)(=O)C(F)(F)F)CN(C(=O)O)CC3)cc1
InChIInChI=1S/C15H14F3N3O6S/c1-26-10-4-2-9(3-5-10)21-13(27-28(24,25)15(16,17)18)11-8-20(14(22)23)7-6-12(11)19-21/h2-5H,6-8H2,1H3,(H,22,23)
InChIKeyFZSPGEKRAICGHZ-UHFFFAOYSA-N
XLogP2.15
TPSA110.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 87332233
1-[(4-methoxyphenyl)methyl]-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylic acid
CID 118561639
2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 123368987
tert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 126570091
7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
CID 146457265
(7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
CID 146457360
tert-butyl 7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 146457476
(7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
CID 146457809
[2-(4-Methoxyphenyl)-5-methylpyrazol-3-yl] trifluoromethanesulfonate
CID 149774466
tert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 150597413
tert-butyl (7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 153470322
tert-butyl N-[3-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]cyclohexa-1,5-dien-1-yl]propyl]-N-methylcarbamate
CID 164013599

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 118469365) is 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is COc1ccc(-n2nc3c(c2OS(=O)(=O)C(F)(F)F)CN(C(=O)O)CC3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is FZSPGEKRAICGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O6S/c1-26-10-4-2-9(3-5-10)21-13(27-28(24,25)15(16,17)18)11-8-20(14(22)23)7-6-12(11)19-21/h2-5H,6-8H2,1H3,(H,22,23).
What are the key properties of 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 421.35 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 118469365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).