tert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate

C19H22F3N3O5S — CID 150597413

IUPACtert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
SMILESC[C@@H]1c2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22F3N3O5S/c1-12-15-14(10-11-24(12)17(26)29-18(2,3)4)16(30-31(27,28)19(20,21)22)25(23-15)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3/t12-/m1/s1
InChIKeyIRDJIUUELJRSNQ-GFCCVEGCSA-N
MW461.46 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate

tert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate (PubChem CID 150597413) has the molecular formula C19H22F3N3O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is tert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
PubChem CID150597413
Molecular FormulaC19H22F3N3O5S
Molecular Weight461.46 g/mol
Exact Mass461.12
IUPAC Nametert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
SMILESC[C@@H]1c2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H22F3N3O5S/c1-12-15-14(10-11-24(12)17(26)29-18(2,3)4)16(30-31(27,28)19(20,21)22)25(23-15)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3/t12-/m1/s1
InChIKeyIRDJIUUELJRSNQ-GFCCVEGCSA-N
XLogP3.95
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.95
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate (CID 150597413) is tert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate is C[C@@H]1c2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The InChIKey is IRDJIUUELJRSNQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H22F3N3O5S/c1-12-15-14(10-11-24(12)17(26)29-18(2,3)4)16(30-31(27,28)19(20,21)22)25(23-15)13-8-6-5-7-9-13/h5-9,12H,10-11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
tert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate has a molecular weight of 461.46 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (7R)-7-methyl-2-phenyl-3-(trifluoromethylsulfonyloxy)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 150597413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).