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

C10H10BrN3O2 — CID 86680317

IUPACethyl 6-bromo-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Br)nc2n[nH]c(C)c12
InChIInChI=1S/C10H10BrN3O2/c1-3-16-10(15)6-4-7(11)12-9-8(6)5(2)13-14-9/h4H,3H2,1-2H3,(H,12,13,14)
InChIKeyVSQRAULZZFPOEY-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.21
Rot. Bonds2

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

ethyl 6-bromo-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 86680317) has the molecular formula C10H10BrN3O2 and a molecular weight of 284.11 g/mol. Its IUPAC name is ethyl 6-bromo-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID86680317
Molecular FormulaC10H10BrN3O2
Molecular Weight284.11 g/mol
Exact Mass283.00
IUPAC Nameethyl 6-bromo-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Br)nc2n[nH]c(C)c12
InChIInChI=1S/C10H10BrN3O2/c1-3-16-10(15)6-4-7(11)12-9-8(6)5(2)13-14-9/h4H,3H2,1-2H3,(H,12,13,14)
InChIKeyVSQRAULZZFPOEY-UHFFFAOYSA-N
XLogP2.21
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.21
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 ethyl 6-bromo-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 6-bromo-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate (CID 86680317) is ethyl 6-bromo-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-bromo-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-bromo-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(Br)nc2n[nH]c(C)c12.
What is the InChIKey of ethyl 6-bromo-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is VSQRAULZZFPOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2/c1-3-16-10(15)6-4-7(11)12-9-8(6)5(2)13-14-9/h4H,3H2,1-2H3,(H,12,13,14).
What are the key properties of ethyl 6-bromo-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
ethyl 6-bromo-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 284.11 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-3-methyl-2H-pyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 86680317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).