tert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate

C17H18F3N3O2 — CID 59345299

IUPACtert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2[nH]nc(-c3cc(F)c(F)cc3F)c21
InChIInChI=1S/C17H18F3N3O2/c1-17(2,3)25-16(24)23-6-4-5-13-15(23)14(22-21-13)9-7-11(19)12(20)8-10(9)18/h7-8H,4-6H2,1-3H3,(H,21,22)
InChIKeyDJWYXUZZVZZBJD-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.18
Rot. Bonds1

About tert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate

tert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate (PubChem CID 59345299) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is tert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate
PubChem CID59345299
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Nametert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2[nH]nc(-c3cc(F)c(F)cc3F)c21
InChIInChI=1S/C17H18F3N3O2/c1-17(2,3)25-16(24)23-6-4-5-13-15(23)14(22-21-13)9-7-11(19)12(20)8-10(9)18/h7-8H,4-6H2,1-3H3,(H,21,22)
InChIKeyDJWYXUZZVZZBJD-UHFFFAOYSA-N
XLogP4.18
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate?
The IUPAC name of tert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate (CID 59345299) is tert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate is CC(C)(C)OC(=O)N1CCCc2[nH]nc(-c3cc(F)c(F)cc3F)c21.
What is the InChIKey of tert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate?
The InChIKey is DJWYXUZZVZZBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-17(2,3)25-16(24)23-6-4-5-13-15(23)14(22-21-13)9-7-11(19)12(20)8-10(9)18/h7-8H,4-6H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate?
tert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate has a molecular weight of 353.34 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,4,5-trifluorophenyl)-1,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-4-carboxylate is sourced from PubChem (CID 59345299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).