tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

C13H17F3N4O3 — CID 110476707

IUPACtert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(NC(=O)C(F)(F)F)n[nH]c2C1
InChIInChI=1S/C13H17F3N4O3/c1-12(2,3)23-11(22)20-5-4-7-8(6-20)18-19-9(7)17-10(21)13(14,15)16/h4-6H2,1-3H3,(H2,17,18,19,21)
InChIKeyDVIFECKCBDDASD-UHFFFAOYSA-N
MW334.30 g/mol
LogP2.20
Rot. Bonds1

About tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate

tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (PubChem CID 110476707) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
PubChem CID110476707
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Nametert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(NC(=O)C(F)(F)F)n[nH]c2C1
InChIInChI=1S/C13H17F3N4O3/c1-12(2,3)23-11(22)20-5-4-7-8(6-20)18-19-9(7)17-10(21)13(14,15)16/h4-6H2,1-3H3,(H2,17,18,19,21)
InChIKeyDVIFECKCBDDASD-UHFFFAOYSA-N
XLogP2.20
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate (CID 110476707) is tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(NC(=O)C(F)(F)F)n[nH]c2C1.
What is the InChIKey of tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
The InChIKey is DVIFECKCBDDASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-12(2,3)23-11(22)20-5-4-7-8(6-20)18-19-9(7)17-10(21)13(14,15)16/h4-6H2,1-3H3,(H2,17,18,19,21).
What are the key properties of tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate?
tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate has a molecular weight of 334.30 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,2,2-trifluoroacetyl)amino]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 110476707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).