but-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate

C17H24N4O2 — CID 10403485

IUPACbut-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESC=CCCOC(=O)c1c(C)nc2c(cnn2CCCCC)c1N
InChIInChI=1S/C17H24N4O2/c1-4-6-8-9-21-16-13(11-19-21)15(18)14(12(3)20-16)17(22)23-10-7-5-2/h5,11H,2,4,6-10H2,1,3H3,(H2,18,20)
InChIKeyFCIWYFQXPLCSCQ-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.25
Rot. Bonds8

About but-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate

but-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 10403485) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is but-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namebut-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID10403485
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Namebut-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESC=CCCOC(=O)c1c(C)nc2c(cnn2CCCCC)c1N
InChIInChI=1S/C17H24N4O2/c1-4-6-8-9-21-16-13(11-19-21)15(18)14(12(3)20-16)17(22)23-10-7-5-2/h5,11H,2,4,6-10H2,1,3H3,(H2,18,20)
InChIKeyFCIWYFQXPLCSCQ-UHFFFAOYSA-N
XLogP3.25
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.25
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'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of but-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 10403485) is but-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for but-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for but-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate is C=CCCOC(=O)c1c(C)nc2c(cnn2CCCCC)c1N.
What is the InChIKey of but-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is FCIWYFQXPLCSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-4-6-8-9-21-16-13(11-19-21)15(18)14(12(3)20-16)17(22)23-10-7-5-2/h5,11H,2,4,6-10H2,1,3H3,(H2,18,20).
What are the key properties of but-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate?
but-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 316.41 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 10403485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).