3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile

C14H12N4O2 — CID 104593310

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(N2C(=O)C3C4C=CC(C4)C3C2=O)n1
InChIInChI=1S/C14H12N4O2/c1-17-6-9(5-15)12(16-17)18-13(19)10-7-2-3-8(4-7)11(10)14(18)20/h2-3,6-8,10-11H,4H2,1H3
InChIKeyIHKNCGBBNIFCBD-UHFFFAOYSA-N
MW268.28 g/mol
LogP0.60
Rot. Bonds1

About 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile (PubChem CID 104593310) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile
PubChem CID104593310
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile
SMILESCn1cc(C#N)c(N2C(=O)C3C4C=CC(C4)C3C2=O)n1
InChIInChI=1S/C14H12N4O2/c1-17-6-9(5-15)12(16-17)18-13(19)10-7-2-3-8(4-7)11(10)14(18)20/h2-3,6-8,10-11H,4H2,1H3
InChIKeyIHKNCGBBNIFCBD-UHFFFAOYSA-N
XLogP0.60
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile (CID 104593310) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile is Cn1cc(C#N)c(N2C(=O)C3C4C=CC(C4)C3C2=O)n1.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile?
The InChIKey is IHKNCGBBNIFCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-17-6-9(5-15)12(16-17)18-13(19)10-7-2-3-8(4-7)11(10)14(18)20/h2-3,6-8,10-11H,4H2,1H3.
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile has a molecular weight of 268.28 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-1-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 104593310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).