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

C8H6BrN3O2 — CID 131552131

IUPACmethyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc2n[nH]c(Br)c12
InChIInChI=1S/C8H6BrN3O2/c1-14-8(13)4-2-3-10-7-5(4)6(9)11-12-7/h2-3H,1H3,(H,10,11,12)
InChIKeyZSBSLAQCZIGXNE-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.51
Rot. Bonds1

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

methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 131552131) 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-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID131552131
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Namemethyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc2n[nH]c(Br)c12
InChIInChI=1S/C8H6BrN3O2/c1-14-8(13)4-2-3-10-7-5(4)6(9)11-12-7/h2-3H,1H3,(H,10,11,12)
InChIKeyZSBSLAQCZIGXNE-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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Related Compounds

methyl 3-bromo-2-methoxypyridine-4-carboxylate
CID 46311220
methyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 124705864
methyl 3-bromo-2-cyanopyridine-4-carboxylate
CID 131187881
methyl 3-iodo-2H-pyrazolo[4,3-b]pyridine-7-carboxylate
CID 162342553
methyl 3-iodo-1H-pyrrolo[2,3-b]pyridine-4-carboxylate
CID 53412715
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 4-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzoate
CID 144992030
methyl 3-bromofuro[3,2-b]pyridine-7-carboxylate
CID 131602198
methyl 2-methoxy-3-(triazol-2-yl)pyridine-4-carboxylate
CID 175978217
methyl 5,6,8-trichloroquinoline-4-carboxylate
CID 102941704
methyl 2-cyano-3-methylpyridine-4-carboxylate
CID 59565228
methyl 2-fluoro-3-methylpyridine-4-carboxylate
CID 118989256

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-4-carboxylate (CID 131552131) is methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-4-carboxylate is COC(=O)c1ccnc2n[nH]c(Br)c12.
What is the InChIKey of methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is ZSBSLAQCZIGXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c1-14-8(13)4-2-3-10-7-5(4)6(9)11-12-7/h2-3H,1H3,(H,10,11,12).
What are the key properties of methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-4-carboxylate?
methyl 3-bromo-2H-pyrazolo[3,4-b]pyridine-4-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-4-carboxylate is sourced from PubChem (CID 131552131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).