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

C15H14F3N3O5S — CID 146457360

IUPAC(7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
SMILESC[C@H]1c2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2CCN1C(=O)O
InChIInChI=1S/C15H14F3N3O5S/c1-9-12-11(7-8-20(9)14(22)23)13(26-27(24,25)15(16,17)18)21(19-12)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,22,23)/t9-/m0/s1
InChIKeyZTQWBYACPZSBEJ-VIFPVBQESA-N
MW405.35 g/mol
LogP2.70
Rot. Bonds3

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

(7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid (PubChem CID 146457360) has the molecular formula C15H14F3N3O5S and a molecular weight of 405.35 g/mol. Its IUPAC name is (7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name(7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
PubChem CID146457360
Molecular FormulaC15H14F3N3O5S
Molecular Weight405.35 g/mol
Exact Mass405.06
IUPAC Name(7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid
SMILESC[C@H]1c2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2CCN1C(=O)O
InChIInChI=1S/C15H14F3N3O5S/c1-9-12-11(7-8-20(9)14(22)23)13(26-27(24,25)15(16,17)18)21(19-12)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,22,23)/t9-/m0/s1
InChIKeyZTQWBYACPZSBEJ-VIFPVBQESA-N
XLogP2.70
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 52.70
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 (7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid?
The IUPAC name of (7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid (CID 146457360) is (7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid.
What is the SMILES notation for (7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid?
The canonical SMILES for (7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid is C[C@H]1c2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2CCN1C(=O)O.
What is the InChIKey of (7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid?
The InChIKey is ZTQWBYACPZSBEJ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H14F3N3O5S/c1-9-12-11(7-8-20(9)14(22)23)13(26-27(24,25)15(16,17)18)21(19-12)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,22,23)/t9-/m0/s1.
What are the key properties of (7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid?
(7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid has a molecular weight of 405.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 146457360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).