ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

C17H15N5O5 — CID 57385645

IUPACethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2c(NC(=O)c3ccc4c(c3)OCO4)n[nH]c2nc1N
InChIInChI=1S/C17H15N5O5/c1-2-25-17(24)9-6-10-14(19-13(9)18)21-22-15(10)20-16(23)8-3-4-11-12(5-8)27-7-26-11/h3-6H,2,7H2,1H3,(H4,18,19,20,21,22,23)
InChIKeyQPLRKULLPIJMNE-UHFFFAOYSA-N
MW369.34 g/mol
LogP1.70
Rot. Bonds4

About ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 57385645) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID57385645
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Nameethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cc2c(NC(=O)c3ccc4c(c3)OCO4)n[nH]c2nc1N
InChIInChI=1S/C17H15N5O5/c1-2-25-17(24)9-6-10-14(19-13(9)18)21-22-15(10)20-16(23)8-3-4-11-12(5-8)27-7-26-11/h3-6H,2,7H2,1H3,(H4,18,19,20,21,22,23)
InChIKeyQPLRKULLPIJMNE-UHFFFAOYSA-N
XLogP1.70
TPSA141.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-3-[(3-nitrobenzoyl)amino]-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 57385641
ethyl 2-amino-6-[5-(1,3-benzodioxole-5-carbonyl)-2-hydroxyphenyl]pyridine-3-carboxylate
CID 142680262
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 40959608
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-5,6-dimethoxy-1H-indole-2-carboxylate
CID 663337
ethyl 2-(1,3-benzodioxole-5-carbonylamino)-4,5-dimethylthiophene-3-carboxylate
CID 673523
ethyl 3-(1,3-benzodioxole-5-carbonylamino)-1-benzofuran-2-carboxylate
CID 3236920
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
N-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide
CID 43399101
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 83092289
N-[4-(aminomethyl)-1-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 104592677
ethyl 2-[4-(1,3-benzodioxole-5-carbonylamino)triazol-2-yl]acetate
CID 112535490
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 46924900

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (CID 57385645) is ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cc2c(NC(=O)c3ccc4c(c3)OCO4)n[nH]c2nc1N.
What is the InChIKey of ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is QPLRKULLPIJMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-2-25-17(24)9-6-10-14(19-13(9)18)21-22-15(10)20-16(23)8-3-4-11-12(5-8)27-7-26-11/h3-6H,2,7H2,1H3,(H4,18,19,20,21,22,23).
What are the key properties of ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 369.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-3-(1,3-benzodioxole-5-carbonylamino)-1H-pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 57385645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).