3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile

C11H8ClN3O2S — CID 2819346

IUPAC3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile
SMILESCS(=O)(=O)c1[nH]nc(-c2ccccc2Cl)c1C#N
InChIInChI=1S/C11H8ClN3O2S/c1-18(16,17)11-8(6-13)10(14-15-11)7-4-2-3-5-9(7)12/h2-5H,1H3,(H,14,15)
InChIKeyWHBDJSQCCZQGBD-UHFFFAOYSA-N
MW281.72 g/mol
LogP2.01
Rot. Bonds2

About 3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile

3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile (PubChem CID 2819346) has the molecular formula C11H8ClN3O2S and a molecular weight of 281.72 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile
PubChem CID2819346
Molecular FormulaC11H8ClN3O2S
Molecular Weight281.72 g/mol
Exact Mass281.00
IUPAC Name3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile
SMILESCS(=O)(=O)c1[nH]nc(-c2ccccc2Cl)c1C#N
InChIInChI=1S/C11H8ClN3O2S/c1-18(16,17)11-8(6-13)10(14-15-11)7-4-2-3-5-9(7)12/h2-5H,1H3,(H,14,15)
InChIKeyWHBDJSQCCZQGBD-UHFFFAOYSA-N
XLogP2.01
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile (CID 2819346) is 3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile is CS(=O)(=O)c1[nH]nc(-c2ccccc2Cl)c1C#N.
What is the InChIKey of 3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile?
The InChIKey is WHBDJSQCCZQGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O2S/c1-18(16,17)11-8(6-13)10(14-15-11)7-4-2-3-5-9(7)12/h2-5H,1H3,(H,14,15).
What are the key properties of 3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile?
3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile has a molecular weight of 281.72 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methylsulfonyl-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 2819346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).