1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile

C19H15FN2O2S — CID 11792433

IUPAC1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile
SMILESCc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H15FN2O2S/c1-13-15(12-21)11-19(22(13)17-7-5-16(20)6-8-17)14-3-9-18(10-4-14)25(2,23)24/h3-11H,1-2H3
InChIKeyQEGGTROSBAMMCJ-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.87
Rot. Bonds3

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

1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile (PubChem CID 11792433) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile
PubChem CID11792433
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC Name1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile
SMILESCc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C19H15FN2O2S/c1-13-15(12-21)11-19(22(13)17-7-5-16(20)6-8-17)14-3-9-18(10-4-14)25(2,23)24/h3-11H,1-2H3
InChIKeyQEGGTROSBAMMCJ-UHFFFAOYSA-N
XLogP3.87
TPSA62.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

1-(4-Fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 2765724
2-(4-fluorophenyl)-1-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10425834
3-bromo-1-(4-fluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10549411
2-methyl-5-[4-(methylsulfonyl)phenyl]-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole
CID 10619703
1-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-3-(2,2,2-trifluoro-ethyl)-1H-pyrrole
CID 10621562
1-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-3-trifluoromethanesulfonyl-1H-pyrrole
CID 10623882
1-(3,4-difluorophenyl)-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10641380
2-Methyl-1-(4-methylphenyl)-5-(4-methylsulfonylphenyl)pyrrole
CID 10663833
1-Cyclohexyl-2-(4-methanesulfonyl-phenyl)-5-methyl-1H-pyrrole
CID 10686987
1-Phenyl-2-methyl-5-[4-(methylsulfonyl)phenyl]-1H-pyrrole
CID 10805003
3-Chloro-1-(4-fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-2-methyl-1H-pyrrole
CID 10832560
[4-(4-Fluoro-phenyl)-5-(4-methanesulfonyl-phenyl)-thiazol-2-yl]-acetonitrile
CID 22911767

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile (CID 11792433) is 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile is Cc1c(C#N)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile?
The InChIKey is QEGGTROSBAMMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c1-13-15(12-21)11-19(22(13)17-7-5-16(20)6-8-17)14-3-9-18(10-4-14)25(2,23)24/h3-11H,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile?
1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile has a molecular weight of 354.41 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 11792433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).