3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile

C24H18FN3O3S — CID 11430770

IUPAC3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile
SMILESCS(=O)(=O)c1ccc(-n2nc(COc3cc(F)cc(C#N)c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C24H18FN3O3S/c1-32(29,30)23-9-7-21(8-10-23)28-24(18-5-3-2-4-6-18)14-20(27-28)16-31-22-12-17(15-26)11-19(25)13-22/h2-14H,16H2,1H3
InChIKeyQZDHBGDHOYXBBJ-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.53
Rot. Bonds6

About 3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile

3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile (PubChem CID 11430770) has the molecular formula C24H18FN3O3S and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile
PubChem CID11430770
Molecular FormulaC24H18FN3O3S
Molecular Weight447.49 g/mol
Exact Mass447.11
IUPAC Name3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile
SMILESCS(=O)(=O)c1ccc(-n2nc(COc3cc(F)cc(C#N)c3)cc2-c2ccccc2)cc1
InChIInChI=1S/C24H18FN3O3S/c1-32(29,30)23-9-7-21(8-10-23)28-24(18-5-3-2-4-6-18)14-20(27-28)16-31-22-12-17(15-26)11-19(25)13-22/h2-14H,16H2,1H3
InChIKeyQZDHBGDHOYXBBJ-UHFFFAOYSA-N
XLogP4.53
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile?
The IUPAC name of 3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile (CID 11430770) is 3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile is CS(=O)(=O)c1ccc(-n2nc(COc3cc(F)cc(C#N)c3)cc2-c2ccccc2)cc1.
What is the InChIKey of 3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile?
The InChIKey is QZDHBGDHOYXBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O3S/c1-32(29,30)23-9-7-21(8-10-23)28-24(18-5-3-2-4-6-18)14-20(27-28)16-31-22-12-17(15-26)11-19(25)13-22/h2-14H,16H2,1H3.
What are the key properties of 3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile?
3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile has a molecular weight of 447.49 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methoxy]benzonitrile is sourced from PubChem (CID 11430770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).