prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate

C16H22N4O2 — CID 10086279

IUPACprop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESC=CCOC(=O)c1c(C)nc2c(cnn2CCCCC)c1N
InChIInChI=1S/C16H22N4O2/c1-4-6-7-8-20-15-12(10-18-20)14(17)13(11(3)19-15)16(21)22-9-5-2/h5,10H,2,4,6-9H2,1,3H3,(H2,17,19)
InChIKeyNUAROJLGCSZEFW-UHFFFAOYSA-N
MW302.38 g/mol
LogP2.85
Rot. Bonds7

About prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate

prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 10086279) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID10086279
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nameprop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESC=CCOC(=O)c1c(C)nc2c(cnn2CCCCC)c1N
InChIInChI=1S/C16H22N4O2/c1-4-6-7-8-20-15-12(10-18-20)14(17)13(11(3)19-15)16(21)22-9-5-2/h5,10H,2,4,6-9H2,1,3H3,(H2,17,19)
InChIKeyNUAROJLGCSZEFW-UHFFFAOYSA-N
XLogP2.85
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.85
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 prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 10086279) is prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate is C=CCOC(=O)c1c(C)nc2c(cnn2CCCCC)c1N.
What is the InChIKey of prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is NUAROJLGCSZEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-4-6-7-8-20-15-12(10-18-20)14(17)13(11(3)19-15)16(21)22-9-5-2/h5,10H,2,4,6-9H2,1,3H3,(H2,17,19).
What are the key properties of prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate?
prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 302.38 g/mol, XLogP of 2.85, 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-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 10086279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).