methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

C15H18N4O3 — CID 121240322

IUPACmethyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(C2CN3CCC2CC3)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C15H18N4O3/c1-22-15(21)11-7-19(6-10-13(11)16-17-14(10)20)12-8-18-4-2-9(12)3-5-18/h6-7,9,12H,2-5,8H2,1H3,(H,17,20)
InChIKeyWNKYKUXEPLCLNX-UHFFFAOYSA-N
MW302.33 g/mol
LogP0.73
Rot. Bonds2

About methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate

methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (PubChem CID 121240322) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
PubChem CID121240322
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Namemethyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate
SMILESCOC(=O)c1cn(C2CN3CCC2CC3)cc2c(=O)[nH]nc1-2
InChIInChI=1S/C15H18N4O3/c1-22-15(21)11-7-19(6-10-13(11)16-17-14(10)20)12-8-18-4-2-9(12)3-5-18/h6-7,9,12H,2-5,8H2,1H3,(H,17,20)
InChIKeyWNKYKUXEPLCLNX-UHFFFAOYSA-N
XLogP0.73
TPSA80.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The IUPAC name of methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate (CID 121240322) is methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate.
What is the SMILES notation for methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The canonical SMILES for methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is COC(=O)c1cn(C2CN3CCC2CC3)cc2c(=O)[nH]nc1-2.
What is the InChIKey of methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
The InChIKey is WNKYKUXEPLCLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-22-15(21)11-7-19(6-10-13(11)16-17-14(10)20)12-8-18-4-2-9(12)3-5-18/h6-7,9,12H,2-5,8H2,1H3,(H,17,20).
What are the key properties of methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate?
methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1-azabicyclo[2.2.2]octan-3-yl)-3-oxo-2H-pyrazolo[4,3-c]pyridine-7-carboxylate is sourced from PubChem (CID 121240322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).