methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate

C8H6BrN3O2 — CID 52911270

IUPACmethyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1[nH]nc2ncc(Br)cc12
InChIInChI=1S/C8H6BrN3O2/c1-14-8(13)6-5-2-4(9)3-10-7(5)12-11-6/h2-3H,1H3,(H,10,11,12)
InChIKeyNWAGLGKQKQZPHF-UHFFFAOYSA-N
MW256.06 g/mol
LogP1.51
Rot. Bonds1

About methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate

methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate (PubChem CID 52911270) has the molecular formula C8H6BrN3O2 and a molecular weight of 256.06 g/mol. Its IUPAC name is methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
PubChem CID52911270
Molecular FormulaC8H6BrN3O2
Molecular Weight256.06 g/mol
Exact Mass254.96
IUPAC Namemethyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)c1[nH]nc2ncc(Br)cc12
InChIInChI=1S/C8H6BrN3O2/c1-14-8(13)6-5-2-4(9)3-10-7(5)12-11-6/h2-3H,1H3,(H,10,11,12)
InChIKeyNWAGLGKQKQZPHF-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

Analyze methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(5-bromo-2H-pyrazolo[3,4-b]pyridin-3-yl)benzoic acid
CID 164611950
methyl 1H-pyrazolo[3,4-b]pyridine-3-carboxylate
CID 52911269
ethyl 5-fluoro-1-(2-fluorobenzyl)-1H-pyrazolo(3,4-b)pyridine-3-carboxylate
CID 56849011
Methyl 3-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 40151910
1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
CID 14140174
Methyl 3-bromo-1H-pyrazolo(3,4-b)pyridine-5-carboxylate
CID 57415852
5-methyl-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
CID 84070246
Ethyl 6-bromo-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 86680317
Methyl 1H-pyrazolo(3,4-b)pyridine-6-carboxylate
CID 92135507
methyl 3-bromo-1H-pyrazolo(3,4-b)pyridine-6-carboxylate
CID 167738537
methyl 7H-pyrrolo(2,3-c)pyridazine-3-carboxylate
CID 170914501
5-bromo-1H-pyrazolo[3,4-b]pyridine-3-carboxylic acid
CID 45480265

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate (CID 52911270) is methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate is COC(=O)c1[nH]nc2ncc(Br)cc12.
What is the InChIKey of methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
The InChIKey is NWAGLGKQKQZPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrN3O2/c1-14-8(13)6-5-2-4(9)3-10-7(5)12-11-6/h2-3H,1H3,(H,10,11,12).
What are the key properties of methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate?
methyl 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-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 5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 52911270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).