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

C16H14IN3O2 — CID 16581609

IUPAC(3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)n1ncc2cc(C(=O)Oc3cccc(I)c3)cnc21
InChIInChI=1S/C16H14IN3O2/c1-10(2)20-15-11(9-19-20)6-12(8-18-15)16(21)22-14-5-3-4-13(17)7-14/h3-10H,1-2H3
InChIKeyVITLGSOPARPRGY-UHFFFAOYSA-N
MW407.21 g/mol
LogP3.84
Rot. Bonds3

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

(3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 16581609) has the molecular formula C16H14IN3O2 and a molecular weight of 407.21 g/mol. Its IUPAC name is (3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name(3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID16581609
Molecular FormulaC16H14IN3O2
Molecular Weight407.21 g/mol
Exact Mass407.01
IUPAC Name(3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)n1ncc2cc(C(=O)Oc3cccc(I)c3)cnc21
InChIInChI=1S/C16H14IN3O2/c1-10(2)20-15-11(9-19-20)6-12(8-18-15)16(21)22-14-5-3-4-13(17)7-14/h3-10H,1-2H3
InChIKeyVITLGSOPARPRGY-UHFFFAOYSA-N
XLogP3.84
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of (3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 16581609) is (3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for (3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for (3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is CC(C)n1ncc2cc(C(=O)Oc3cccc(I)c3)cnc21.
What is the InChIKey of (3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is VITLGSOPARPRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14IN3O2/c1-10(2)20-15-11(9-19-20)6-12(8-18-15)16(21)22-14-5-3-4-13(17)7-14/h3-10H,1-2H3.
What are the key properties of (3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
(3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 407.21 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 16581609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).