4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile

C23H16FN3O2S — CID 19041436

IUPAC4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)c(C#N)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H16FN3O2S/c1-30(28,29)20-13-9-17(10-14-20)23-22(16-7-11-18(24)12-8-16)21(15-25)26-27(23)19-5-3-2-4-6-19/h2-14H,1H3
InChIKeyBMTVDTAXLIJSRN-UHFFFAOYSA-N
MW417.47 g/mol
LogP4.62
Rot. Bonds4

About 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile

4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile (PubChem CID 19041436) has the molecular formula C23H16FN3O2S and a molecular weight of 417.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile
PubChem CID19041436
Molecular FormulaC23H16FN3O2S
Molecular Weight417.47 g/mol
Exact Mass417.09
IUPAC Name4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)c(C#N)nn2-c2ccccc2)cc1
InChIInChI=1S/C23H16FN3O2S/c1-30(28,29)20-13-9-17(10-14-20)23-22(16-7-11-18(24)12-8-16)21(15-25)26-27(23)19-5-3-2-4-6-19/h2-14H,1H3
InChIKeyBMTVDTAXLIJSRN-UHFFFAOYSA-N
XLogP4.62
TPSA75.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile (CID 19041436) is 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile is CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)c(C#N)nn2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile?
The InChIKey is BMTVDTAXLIJSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O2S/c1-30(28,29)20-13-9-17(10-14-20)23-22(16-7-11-18(24)12-8-16)21(15-25)26-27(23)19-5-3-2-4-6-19/h2-14H,1H3.
What are the key properties of 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile?
4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile has a molecular weight of 417.47 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)-1-phenylpyrazole-3-carbonitrile is sourced from PubChem (CID 19041436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).