tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

C20H24F3N3O2 — CID 118570165

IUPACtert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(CCc3ccccc3)c2C1
InChIInChI=1S/C20H24F3N3O2/c1-19(2,3)28-18(27)25-11-10-15-16(13-25)26(24-17(15)20(21,22)23)12-9-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
InChIKeyCENCTIBFMWGUQB-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.44
Rot. Bonds3

About tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 118570165) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID118570165
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Nametert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(CCc3ccccc3)c2C1
InChIInChI=1S/C20H24F3N3O2/c1-19(2,3)28-18(27)25-11-10-15-16(13-25)26(24-17(15)20(21,22)23)12-9-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3
InChIKeyCENCTIBFMWGUQB-UHFFFAOYSA-N
XLogP4.44
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate (CID 118570165) is tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)nn(CCc3ccccc3)c2C1.
What is the InChIKey of tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is CENCTIBFMWGUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-19(2,3)28-18(27)25-11-10-15-16(13-25)26(24-17(15)20(21,22)23)12-9-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3.
What are the key properties of tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-phenylethyl)-3-(trifluoromethyl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 118570165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).