tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C20H24F3N3O3 — CID 138472033

IUPACtert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(c1ccccc1C(F)(F)F)n1[nH]c(=O)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H24F3N3O3/c1-12(13-7-5-6-8-15(13)20(21,22)23)26-16-9-10-25(11-14(16)17(27)24-26)18(28)29-19(2,3)4/h5-8,12H,9-11H2,1-4H3,(H,24,27)
InChIKeyHMWUXQSXCUIHMA-UHFFFAOYSA-N
MW411.42 g/mol
LogP4.10
Rot. Bonds2

About tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 138472033) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID138472033
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Nametert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(c1ccccc1C(F)(F)F)n1[nH]c(=O)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H24F3N3O3/c1-12(13-7-5-6-8-15(13)20(21,22)23)26-16-9-10-25(11-14(16)17(27)24-26)18(28)29-19(2,3)4/h5-8,12H,9-11H2,1-4H3,(H,24,27)
InChIKeyHMWUXQSXCUIHMA-UHFFFAOYSA-N
XLogP4.10
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-Benzyl-7,7-difluoro-1,2,4,6-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 129947404
2-Methyl-1-[[2-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one
CID 138471610
1-[1-[2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
CID 138471631
1-[1-[4-Fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 138471687
1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
CID 138471751
2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 138471764
Tert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 138471855
1-[[2-(Difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 138471929
3-Oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 138471947
1-[[2-(difluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
CID 138472407
Tert-butyl 1-[[2-(difluoromethyl)phenyl]methyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 138483727
tert-butyl 2-methyl-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 138484370

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 138472033) is tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(c1ccccc1C(F)(F)F)n1[nH]c(=O)c2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is HMWUXQSXCUIHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-12(13-7-5-6-8-15(13)20(21,22)23)26-16-9-10-25(11-14(16)17(27)24-26)18(28)29-19(2,3)4/h5-8,12H,9-11H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 411.42 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 138472033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).