methyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate

C15H12N4O3 — CID 118638463

IUPACmethyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2[nH]nc3ncccc23)c1
InChIInChI=1S/C15H12N4O3/c1-22-15(21)9-4-2-5-10(8-9)17-14(20)12-11-6-3-7-16-13(11)19-18-12/h2-8H,1H3,(H,17,20)(H,16,18,19)
InChIKeyJBFUJTVHLWTRNB-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.00
Rot. Bonds3

About methyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate

methyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate (PubChem CID 118638463) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is methyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate
PubChem CID118638463
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Namemethyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2[nH]nc3ncccc23)c1
InChIInChI=1S/C15H12N4O3/c1-22-15(21)9-4-2-5-10(8-9)17-14(20)12-11-6-3-7-16-13(11)19-18-12/h2-8H,1H3,(H,17,20)(H,16,18,19)
InChIKeyJBFUJTVHLWTRNB-UHFFFAOYSA-N
XLogP2.00
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate?
The IUPAC name of methyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate (CID 118638463) is methyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate?
The canonical SMILES for methyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate is COC(=O)c1cccc(NC(=O)c2[nH]nc3ncccc23)c1.
What is the InChIKey of methyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate?
The InChIKey is JBFUJTVHLWTRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-22-15(21)9-4-2-5-10(8-9)17-14(20)12-11-6-3-7-16-13(11)19-18-12/h2-8H,1H3,(H,17,20)(H,16,18,19).
What are the key properties of methyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate?
methyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate has a molecular weight of 296.29 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2H-pyrazolo[3,4-b]pyridine-3-carbonylamino)benzoate is sourced from PubChem (CID 118638463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).