(4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C16H14BrN3O2 — CID 24585688

IUPAC(4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)n1ncc2cc(C(=O)Oc3ccc(Br)cc3)cnc21
InChIInChI=1S/C16H14BrN3O2/c1-10(2)20-15-11(9-19-20)7-12(8-18-15)16(21)22-14-5-3-13(17)4-6-14/h3-10H,1-2H3
InChIKeyXQXLTIHQSWJBMC-UHFFFAOYSA-N
MW360.21 g/mol
LogP3.99
Rot. Bonds3

About (4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

(4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 24585688) has the molecular formula C16H14BrN3O2 and a molecular weight of 360.21 g/mol. Its IUPAC name is (4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID24585688
Molecular FormulaC16H14BrN3O2
Molecular Weight360.21 g/mol
Exact Mass359.03
IUPAC Name(4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)n1ncc2cc(C(=O)Oc3ccc(Br)cc3)cnc21
InChIInChI=1S/C16H14BrN3O2/c1-10(2)20-15-11(9-19-20)7-12(8-18-15)16(21)22-14-5-3-13(17)4-6-14/h3-10H,1-2H3
InChIKeyXQXLTIHQSWJBMC-UHFFFAOYSA-N
XLogP3.99
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of (4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 24585688) is (4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for (4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for (4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is CC(C)n1ncc2cc(C(=O)Oc3ccc(Br)cc3)cnc21.
What is the InChIKey of (4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is XQXLTIHQSWJBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O2/c1-10(2)20-15-11(9-19-20)7-12(8-18-15)16(21)22-14-5-3-13(17)4-6-14/h3-10H,1-2H3.
What are the key properties of (4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
(4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 360.21 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 24585688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).