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

C18H20F3N3O5S — CID 87332233

IUPACtert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C18H20F3N3O5S/c1-17(2,3)28-16(25)23-10-9-14-13(11-23)15(29-30(26,27)18(19,20)21)24(22-14)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyKZWGYRNUBBSNGP-UHFFFAOYSA-N
MW447.44 g/mol
LogP3.39
Rot. Bonds3

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

tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 87332233) has the molecular formula C18H20F3N3O5S and a molecular weight of 447.44 g/mol. Its IUPAC name is tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID87332233
Molecular FormulaC18H20F3N3O5S
Molecular Weight447.44 g/mol
Exact Mass447.11
IUPAC Nametert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2C1
InChIInChI=1S/C18H20F3N3O5S/c1-17(2,3)28-16(25)23-10-9-14-13(11-23)15(29-30(26,27)18(19,20)21)24(22-14)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyKZWGYRNUBBSNGP-UHFFFAOYSA-N
XLogP3.39
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 53.39
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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Related Compounds

2-(3-chloro-phenyl)-3-trifluoromethanesulfonyloxy-4,5,7,8-tetrahydro-2H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
CID 86598382
2-(3-fluoro-phenyl)-3-trifluoromethanesulfonyloxy-4,5,7,8-tetrahydro-2H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
CID 86598383
2-(2-chloro-phenyl)-3-trifluoromethanesulfonyloxy-4,5,7,8-tetrahydro-2H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
CID 86598384
2-phenyl-3-trifluoromethanesulfonyloxy-4,5,7,8-tetrahydro-2H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
CID 86598385
3-trifluoromethanesulfonyloxy-2-(3-trifluoromethyl-phenyl)-4,5,7,8-tetrahydro-2H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
CID 86598386
2-(4-chloro-phenyl)-3-trifluoromethanesulfonyloxy-4,5,7,8-tetrahydro-2H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
CID 86598387
1-benzyl-3-trifluoromethanesulfonyloxy-4,5,7,8-tetrahydro-1H-1,2,6-triaza-azulene-6-carboxylic acid tert-butyl ester
CID 86598390
Tert-butyl 2-benzyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylate
CID 87332279
2-Phenyl-3-(trifluoromethylsulfonyloxy)-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carboxylic acid
CID 87715111
2-(4-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 118469365
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 87332233) is tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2nn(-c3ccccc3)c(OS(=O)(=O)C(F)(F)F)c2C1.
What is the InChIKey of tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is KZWGYRNUBBSNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O5S/c1-17(2,3)28-16(25)23-10-9-14-13(11-23)15(29-30(26,27)18(19,20)21)24(22-14)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3.
What are the key properties of tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 447.44 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-phenyl-3-(trifluoromethylsulfonyloxy)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 87332233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).