5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile

C11H9N3O2S — CID 2819089

IUPAC5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile
SMILESCS(=O)(=O)c1[nH]nc(-c2ccccc2)c1C#N
InChIInChI=1S/C11H9N3O2S/c1-17(15,16)11-9(7-12)10(13-14-11)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKeyXVCKFJOTFMKERL-UHFFFAOYSA-N
MW247.28 g/mol
LogP1.35
Rot. Bonds2

About 5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile

5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile (PubChem CID 2819089) has the molecular formula C11H9N3O2S and a molecular weight of 247.28 g/mol. Its IUPAC name is 5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile
PubChem CID2819089
Molecular FormulaC11H9N3O2S
Molecular Weight247.28 g/mol
Exact Mass247.04
IUPAC Name5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile
SMILESCS(=O)(=O)c1[nH]nc(-c2ccccc2)c1C#N
InChIInChI=1S/C11H9N3O2S/c1-17(15,16)11-9(7-12)10(13-14-11)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKeyXVCKFJOTFMKERL-UHFFFAOYSA-N
XLogP1.35
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile (CID 2819089) is 5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile is CS(=O)(=O)c1[nH]nc(-c2ccccc2)c1C#N.
What is the InChIKey of 5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile?
The InChIKey is XVCKFJOTFMKERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2S/c1-17(15,16)11-9(7-12)10(13-14-11)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14).
What are the key properties of 5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile?
5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile has a molecular weight of 247.28 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-3-phenyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 2819089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).