2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

C13H9N5O2S — CID 155808980

IUPAC2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCc1cc(=O)n(-c2nc(-c3cccs3)c(C#N)c(=O)[nH]2)[nH]1
InChIInChI=1S/C13H9N5O2S/c1-7-5-10(19)18(17-7)13-15-11(9-3-2-4-21-9)8(6-14)12(20)16-13/h2-5,17H,1H3,(H,15,16,20)
InChIKeyCPNPUPUIOCHQOD-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.16
Rot. Bonds2

About 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile

2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (PubChem CID 155808980) has the molecular formula C13H9N5O2S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
PubChem CID155808980
Molecular FormulaC13H9N5O2S
Molecular Weight299.31 g/mol
Exact Mass299.05
IUPAC Name2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
SMILESCc1cc(=O)n(-c2nc(-c3cccs3)c(C#N)c(=O)[nH]2)[nH]1
InChIInChI=1S/C13H9N5O2S/c1-7-5-10(19)18(17-7)13-15-11(9-3-2-4-21-9)8(6-14)12(20)16-13/h2-5,17H,1H3,(H,15,16,20)
InChIKeyCPNPUPUIOCHQOD-UHFFFAOYSA-N
XLogP1.16
TPSA107.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile (CID 155808980) is 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is Cc1cc(=O)n(-c2nc(-c3cccs3)c(C#N)c(=O)[nH]2)[nH]1.
What is the InChIKey of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
The InChIKey is CPNPUPUIOCHQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2S/c1-7-5-10(19)18(17-7)13-15-11(9-3-2-4-21-9)8(6-14)12(20)16-13/h2-5,17H,1H3,(H,15,16,20).
What are the key properties of 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile?
2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile has a molecular weight of 299.31 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 155808980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).