5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

C17H17N5O2 — CID 91632427

IUPAC5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCC(C(=O)N1CCc2nc3ccccn3c(=O)c2C1)n1cccn1
InChIInChI=1S/C17H17N5O2/c1-12(22-9-4-7-18-22)16(23)20-10-6-14-13(11-20)17(24)21-8-3-2-5-15(21)19-14/h2-5,7-9,12H,6,10-11H2,1H3
InChIKeyFNBZHTIBBQJUOL-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.04
Rot. Bonds2

About 5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one

5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (PubChem CID 91632427) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.

Molecular Properties

Compound Name5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
PubChem CID91632427
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
SMILESCC(C(=O)N1CCc2nc3ccccn3c(=O)c2C1)n1cccn1
InChIInChI=1S/C17H17N5O2/c1-12(22-9-4-7-18-22)16(23)20-10-6-14-13(11-20)17(24)21-8-3-2-5-15(21)19-14/h2-5,7-9,12H,6,10-11H2,1H3
InChIKeyFNBZHTIBBQJUOL-UHFFFAOYSA-N
XLogP1.04
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The IUPAC name of 5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one (CID 91632427) is 5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one.
What is the SMILES notation for 5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The canonical SMILES for 5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is CC(C(=O)N1CCc2nc3ccccn3c(=O)c2C1)n1cccn1.
What is the InChIKey of 5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
The InChIKey is FNBZHTIBBQJUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-12(22-9-4-7-18-22)16(23)20-10-6-14-13(11-20)17(24)21-8-3-2-5-15(21)19-14/h2-5,7-9,12H,6,10-11H2,1H3.
What are the key properties of 5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one?
5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one has a molecular weight of 323.36 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyrazol-1-ylpropanoyl)-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one is sourced from PubChem (CID 91632427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).