prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate

C17H20N4O2 — CID 10018405

IUPACprop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESC#CCCCCn1ncc2c(N)c(C(=O)OCC=C)c(C)nc21
InChIInChI=1S/C17H20N4O2/c1-4-6-7-8-9-21-16-13(11-19-21)15(18)14(12(3)20-16)17(22)23-10-5-2/h1,5,11H,2,6-10H2,3H3,(H2,18,20)
InChIKeyYQAQYVUEHYXLPQ-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.47
Rot. Bonds7

About prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate

prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 10018405) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID10018405
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Nameprop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESC#CCCCCn1ncc2c(N)c(C(=O)OCC=C)c(C)nc21
InChIInChI=1S/C17H20N4O2/c1-4-6-7-8-9-21-16-13(11-19-21)15(18)14(12(3)20-16)17(22)23-10-5-2/h1,5,11H,2,6-10H2,3H3,(H2,18,20)
InChIKeyYQAQYVUEHYXLPQ-UHFFFAOYSA-N
XLogP2.47
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 10018405) is prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate is C#CCCCCn1ncc2c(N)c(C(=O)OCC=C)c(C)nc21.
What is the InChIKey of prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is YQAQYVUEHYXLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-4-6-7-8-9-21-16-13(11-19-21)15(18)14(12(3)20-16)17(22)23-10-5-2/h1,5,11H,2,6-10H2,3H3,(H2,18,20).
What are the key properties of prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate?
prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 312.37 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-amino-1-hex-5-ynyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 10018405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).