methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate

C8H6BrN3O2 — CID 167738537

IUPACmethyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2c(Br)[nH]nc2n1
InChIInChI=1S/C8H6BrN3O2/c1-14-8(13)5-3-2-4-6(9)11-12-7(4)10-5/h2-3H,1H3,(H,10,11,12)
InChIKeyHVYJTSQRLJSKJH-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.51
Rot. Bonds1

About methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate

methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate (PubChem CID 167738537) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate
PubChem CID167738537
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Namemethyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1ccc2c(Br)[nH]nc2n1
InChIInChI=1S/C8H6BrN3O2/c1-14-8(13)5-3-2-4-6(9)11-12-7(4)10-5/h2-3H,1H3,(H,10,11,12)
InChIKeyHVYJTSQRLJSKJH-UHFFFAOYSA-N
XLogP1.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate (CID 167738537) is methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate is COC(=O)c1ccc2c(Br)[nH]nc2n1.
What is the InChIKey of methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate?
The InChIKey is HVYJTSQRLJSKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c1-14-8(13)5-3-2-4-6(9)11-12-7(4)10-5/h2-3H,1H3,(H,10,11,12).
What are the key properties of methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate?
methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 256.06 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 167738537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).