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

C20H23F4N3O3 — CID 138471855

IUPACtert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(c1ccc(F)cc1C(F)(F)F)n1[nH]c(=O)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H23F4N3O3/c1-11(13-6-5-12(21)9-15(13)20(22,23)24)27-16-7-8-26(10-14(16)17(28)25-27)18(29)30-19(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,25,28)
InChIKeyYLESSUPIIYJDFY-UHFFFAOYSA-N
MW429.41 g/mol
LogP4.24
Rot. Bonds2

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

tert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 138471855) has the molecular formula C20H23F4N3O3 and a molecular weight of 429.41 g/mol. Its IUPAC name is tert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID138471855
Molecular FormulaC20H23F4N3O3
Molecular Weight429.41 g/mol
Exact Mass429.17
IUPAC Nametert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(c1ccc(F)cc1C(F)(F)F)n1[nH]c(=O)c2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H23F4N3O3/c1-11(13-6-5-12(21)9-15(13)20(22,23)24)27-16-7-8-26(10-14(16)17(28)25-27)18(29)30-19(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,25,28)
InChIKeyYLESSUPIIYJDFY-UHFFFAOYSA-N
XLogP4.24
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
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
Tert-butyl 3-oxo-1-[1-[2-(trifluoromethyl)phenyl]ethyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 138472033
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
Tert-butyl 3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 138484371
1-[1-(4-fluoro-2-methylphenyl)ethyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-3-one
CID 169928478
Tert-butyl 1-[1-(4-fluoro-2-methylphenyl)ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 169928479

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of 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) is tert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(c1ccc(F)cc1C(F)(F)F)n1[nH]c(=O)c2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is YLESSUPIIYJDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F4N3O3/c1-11(13-6-5-12(21)9-15(13)20(22,23)24)27-16-7-8-26(10-14(16)17(28)25-27)18(29)30-19(2,3)4/h5-6,9,11H,7-8,10H2,1-4H3,(H,25,28).
What are the key properties of tert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 429.41 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]-3-oxo-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 138471855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).