methyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate

C15H12BrN5O3 — CID 68886478

IUPACmethyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2[nH]nc3ncc(Br)cc23)c1N
InChIInChI=1S/C15H12BrN5O3/c1-24-15(23)8-3-2-4-10(11(8)17)19-14(22)12-9-5-7(16)6-18-13(9)21-20-12/h2-6H,17H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyZLWDLXDKLGUZIL-UHFFFAOYSA-N
MW390.20 g/mol
LogP2.34
Rot. Bonds3

About methyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate

methyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate (PubChem CID 68886478) has the molecular formula C15H12BrN5O3 and a molecular weight of 390.20 g/mol. Its IUPAC name is methyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate
PubChem CID68886478
Molecular FormulaC15H12BrN5O3
Molecular Weight390.20 g/mol
Exact Mass389.01
IUPAC Namemethyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2[nH]nc3ncc(Br)cc23)c1N
InChIInChI=1S/C15H12BrN5O3/c1-24-15(23)8-3-2-4-10(11(8)17)19-14(22)12-9-5-7(16)6-18-13(9)21-20-12/h2-6H,17H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyZLWDLXDKLGUZIL-UHFFFAOYSA-N
XLogP2.34
TPSA122.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.20
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate (CID 68886478) is methyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate is COC(=O)c1cccc(NC(=O)c2[nH]nc3ncc(Br)cc23)c1N.
What is the InChIKey of methyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate?
The InChIKey is ZLWDLXDKLGUZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN5O3/c1-24-15(23)8-3-2-4-10(11(8)17)19-14(22)12-9-5-7(16)6-18-13(9)21-20-12/h2-6H,17H2,1H3,(H,19,22)(H,18,20,21).
What are the key properties of methyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate?
methyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate has a molecular weight of 390.20 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(5-bromo-2H-pyrazolo[3,4-b]pyridine-3-carbonyl)amino]benzoate is sourced from PubChem (CID 68886478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).