(2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C16H15BrN4O2 — CID 60581866

IUPAC(2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)Oc1cccnc1Br
InChIInChI=1S/C16H15BrN4O2/c1-9(2)21-15-11(8-19-21)7-12(10(3)20-15)16(22)23-13-5-4-6-18-14(13)17/h4-9H,1-3H3
InChIKeyFUBBLOUYFFNXDI-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.70
Rot. Bonds3

About (2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

(2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 60581866) has the molecular formula C16H15BrN4O2 and a molecular weight of 375.23 g/mol. Its IUPAC name is (2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name(2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID60581866
Molecular FormulaC16H15BrN4O2
Molecular Weight375.23 g/mol
Exact Mass374.04
IUPAC Name(2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCc1nc2c(cnn2C(C)C)cc1C(=O)Oc1cccnc1Br
InChIInChI=1S/C16H15BrN4O2/c1-9(2)21-15-11(8-19-21)7-12(10(3)20-15)16(22)23-13-5-4-6-18-14(13)17/h4-9H,1-3H3
InChIKeyFUBBLOUYFFNXDI-UHFFFAOYSA-N
XLogP3.70
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of (2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 60581866) is (2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for (2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for (2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is Cc1nc2c(cnn2C(C)C)cc1C(=O)Oc1cccnc1Br.
What is the InChIKey of (2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is FUBBLOUYFFNXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O2/c1-9(2)21-15-11(8-19-21)7-12(10(3)20-15)16(22)23-13-5-4-6-18-14(13)17/h4-9H,1-3H3.
What are the key properties of (2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
(2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 375.23 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-pyridinyl) 6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 60581866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).