tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate

C11H12FN3O2 — CID 7127829

IUPACtert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1[nH]nc2nc(F)ccc12
InChIInChI=1S/C11H12FN3O2/c1-11(2,3)17-10(16)8-6-4-5-7(12)13-9(6)15-14-8/h4-5H,1-3H3,(H,13,14,15)
InChIKeyINGAFDNQIOIZHC-UHFFFAOYSA-N
MW237.23 g/mol
LogP2.05
Rot. Bonds1

About tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate

tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate (PubChem CID 7127829) has the molecular formula C11H12FN3O2 and a molecular weight of 237.23 g/mol. Its IUPAC name is tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
PubChem CID7127829
Molecular FormulaC11H12FN3O2
Molecular Weight237.23 g/mol
Exact Mass237.09
IUPAC Nametert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1[nH]nc2nc(F)ccc12
InChIInChI=1S/C11H12FN3O2/c1-11(2,3)17-10(16)8-6-4-5-7(12)13-9(6)15-14-8/h4-5H,1-3H3,(H,13,14,15)
InChIKeyINGAFDNQIOIZHC-UHFFFAOYSA-N
XLogP2.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate (CID 7127829) is tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1[nH]nc2nc(F)ccc12.
What is the InChIKey of tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is INGAFDNQIOIZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2/c1-11(2,3)17-10(16)8-6-4-5-7(12)13-9(6)15-14-8/h4-5H,1-3H3,(H,13,14,15).
What are the key properties of tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate has a molecular weight of 237.23 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-2H-pyrazolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 7127829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).