4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile

C16H12N4O3S — CID 156860285

IUPAC4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-n2[nH]cc(-c3ccc(C#N)cc3)c2=O)nc1
InChIInChI=1S/C16H12N4O3S/c1-24(22,23)13-6-7-15(18-9-13)20-16(21)14(10-19-20)12-4-2-11(8-17)3-5-12/h2-7,9-10,19H,1H3
InChIKeyCHJIKZQMZPLFCJ-UHFFFAOYSA-N
MW340.36 g/mol
LogP1.50
Rot. Bonds3

About 4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile

4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile (PubChem CID 156860285) has the molecular formula C16H12N4O3S and a molecular weight of 340.36 g/mol. Its IUPAC name is 4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile
PubChem CID156860285
Molecular FormulaC16H12N4O3S
Molecular Weight340.36 g/mol
Exact Mass340.06
IUPAC Name4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile
SMILESCS(=O)(=O)c1ccc(-n2[nH]cc(-c3ccc(C#N)cc3)c2=O)nc1
InChIInChI=1S/C16H12N4O3S/c1-24(22,23)13-6-7-15(18-9-13)20-16(21)14(10-19-20)12-4-2-11(8-17)3-5-12/h2-7,9-10,19H,1H3
InChIKeyCHJIKZQMZPLFCJ-UHFFFAOYSA-N
XLogP1.50
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The IUPAC name of 4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile (CID 156860285) is 4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile is CS(=O)(=O)c1ccc(-n2[nH]cc(-c3ccc(C#N)cc3)c2=O)nc1.
What is the InChIKey of 4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile?
The InChIKey is CHJIKZQMZPLFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O3S/c1-24(22,23)13-6-7-15(18-9-13)20-16(21)14(10-19-20)12-4-2-11(8-17)3-5-12/h2-7,9-10,19H,1H3.
What are the key properties of 4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile?
4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile has a molecular weight of 340.36 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methylsulfonyl-2-pyridinyl)-3-oxo-1H-pyrazol-4-yl]benzonitrile is sourced from PubChem (CID 156860285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).