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

C14H12F3N3O5S — CID 123368987

IUPAC2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESO=C(O)N1CCc2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C14H12F3N3O5S/c15-14(16,17)26(23,24)25-12-10-8-19(13(21)22)7-6-11(10)18-20(12)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,21,22)
InChIKeyZRYUVNUNHOIKNW-UHFFFAOYSA-N
MW391.33 g/mol
LogP2.14
Rot. Bonds3

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

2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (PubChem CID 123368987) has the molecular formula C14H12F3N3O5S and a molecular weight of 391.33 g/mol. Its IUPAC name is 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
PubChem CID123368987
Molecular FormulaC14H12F3N3O5S
Molecular Weight391.33 g/mol
Exact Mass391.04
IUPAC Name2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
SMILESO=C(O)N1CCc2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C14H12F3N3O5S/c15-14(16,17)26(23,24)25-12-10-8-19(13(21)22)7-6-11(10)18-20(12)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,21,22)
InChIKeyZRYUVNUNHOIKNW-UHFFFAOYSA-N
XLogP2.14
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.33
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The IUPAC name of 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid (CID 123368987) is 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The canonical SMILES for 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is O=C(O)N1CCc2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2C1.
What is the InChIKey of 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
The InChIKey is ZRYUVNUNHOIKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3O5S/c15-14(16,17)26(23,24)25-12-10-8-19(13(21)22)7-6-11(10)18-20(12)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,21,22).
What are the key properties of 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid?
2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid has a molecular weight of 391.33 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 123368987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).