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

C13H16F5N3O2 — CID 86604100

IUPACtert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)C(F)(F)F)c2C1
InChIInChI=1S/C13H16F5N3O2/c1-11(2,3)23-10(22)21-5-4-8-7(6-21)9(20-19-8)12(14,15)13(16,17)18/h4-6H2,1-3H3,(H,19,20)
InChIKeyWQVFLMRLNQONKI-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.36
Rot. Bonds1

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

tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 86604100) has the molecular formula C13H16F5N3O2 and a molecular weight of 341.28 g/mol. Its IUPAC name is tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID86604100
Molecular FormulaC13H16F5N3O2
Molecular Weight341.28 g/mol
Exact Mass341.12
IUPAC Nametert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)C(F)(F)F)c2C1
InChIInChI=1S/C13H16F5N3O2/c1-11(2,3)23-10(22)21-5-4-8-7(6-21)9(20-19-8)12(14,15)13(16,17)18/h4-6H2,1-3H3,(H,19,20)
InChIKeyWQVFLMRLNQONKI-UHFFFAOYSA-N
XLogP3.36
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-Boc-1,4,6,7-tetrahydropyrazolo[4,3-C]pyridine
CID 10398680
tert-butyl 3-amino-1H,4H,5H,6H,7H-pyrazolo(4,3-c)pyridine-5-carboxylate
CID 67201367
tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 10427869
tert-butyl 3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 49759218
tert-butyl 3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 56773879
tert-butyl 3-iodo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 118561331
N-tert-butyl-3-[3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
CID 72042931
tert-butyl 3-(aminomethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 71305925
tert-butyl 3-(chloromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate hydrochloride
CID 138991473
ethyl 4-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)piperidine-1-carboxylate
CID 129610974
tert-Butyl 3-(trifluoromethyl)-4,5-dihydro-1H-pyrazolo[3,4-c]pyridine-6(7H)-carboxylate
CID 50992799
5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 57362245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 86604100) is tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)C(F)(F)F)c2C1.
What is the InChIKey of tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is WQVFLMRLNQONKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F5N3O2/c1-11(2,3)23-10(22)21-5-4-8-7(6-21)9(20-19-8)12(14,15)13(16,17)18/h4-6H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 341.28 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,1,2,2,2-pentafluoroethyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 86604100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).