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

C19H22F3N3O6S — CID 126570091

IUPACtert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCOc1ccc(-n2nc3c(c2OS(=O)(=O)C(F)(F)F)CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C19H22F3N3O6S/c1-18(2,3)30-17(26)24-10-9-15-14(11-24)16(31-32(27,28)19(20,21)22)25(23-15)12-5-7-13(29-4)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeyFVKANDDYAYPUQY-UHFFFAOYSA-N
MW477.46 g/mol
LogP3.40
Rot. Bonds4

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

tert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 126570091) has the molecular formula C19H22F3N3O6S and a molecular weight of 477.46 g/mol. Its IUPAC name is tert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID126570091
Molecular FormulaC19H22F3N3O6S
Molecular Weight477.46 g/mol
Exact Mass477.12
IUPAC Nametert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCOc1ccc(-n2nc3c(c2OS(=O)(=O)C(F)(F)F)CN(C(=O)OC(C)(C)C)CC3)cc1
InChIInChI=1S/C19H22F3N3O6S/c1-18(2,3)30-17(26)24-10-9-15-14(11-24)16(31-32(27,28)19(20,21)22)25(23-15)12-5-7-13(29-4)8-6-12/h5-8H,9-11H2,1-4H3
InChIKeyFVKANDDYAYPUQY-UHFFFAOYSA-N
XLogP3.40
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.40
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 126570091) is tert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is COc1ccc(-n2nc3c(c2OS(=O)(=O)C(F)(F)F)CN(C(=O)OC(C)(C)C)CC3)cc1.
What is the InChIKey of tert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is FVKANDDYAYPUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O6S/c1-18(2,3)30-17(26)24-10-9-15-14(11-24)16(31-32(27,28)19(20,21)22)25(23-15)12-5-7-13(29-4)8-6-12/h5-8H,9-11H2,1-4H3.
What are the key properties of tert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 477.46 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 126570091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).