1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile

C17H12FN3O2S — CID 10521171

IUPAC1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2cc(C#N)nn2-c2ccccc2F)cc1
InChIInChI=1S/C17H12FN3O2S/c1-24(22,23)14-8-6-12(7-9-14)17-10-13(11-19)20-21(17)16-5-3-2-4-15(16)18/h2-10H,1H3
InChIKeyCJAONDQLHGOLCP-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.95
Rot. Bonds3

About 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile

1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile (PubChem CID 10521171) has the molecular formula C17H12FN3O2S and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
PubChem CID10521171
Molecular FormulaC17H12FN3O2S
Molecular Weight341.37 g/mol
Exact Mass341.06
IUPAC Name1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2cc(C#N)nn2-c2ccccc2F)cc1
InChIInChI=1S/C17H12FN3O2S/c1-24(22,23)14-8-6-12(7-9-14)17-10-13(11-19)20-21(17)16-5-3-2-4-15(16)18/h2-10H,1H3
InChIKeyCJAONDQLHGOLCP-UHFFFAOYSA-N
XLogP2.95
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile?
The IUPAC name of 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile (CID 10521171) is 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile is CS(=O)(=O)c1ccc(-c2cc(C#N)nn2-c2ccccc2F)cc1.
What is the InChIKey of 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile?
The InChIKey is CJAONDQLHGOLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O2S/c1-24(22,23)14-8-6-12(7-9-14)17-10-13(11-19)20-21(17)16-5-3-2-4-15(16)18/h2-10H,1H3.
What are the key properties of 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile?
1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile has a molecular weight of 341.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 10521171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).