4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole

C26H20ClF5N2O2S — CID 19355626

IUPAC4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2nn(CCc3ccccc3)c(C(F)(F)C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20ClF5N2O2S/c1-37(35,36)21-13-9-19(10-14-21)23-22(18-7-11-20(27)12-8-18)24(25(28,29)26(30,31)32)34(33-23)16-15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3
InChIKeyHQSVXGVYVWFRNH-UHFFFAOYSA-N
MW554.97 g/mol
LogP7.17
Rot. Bonds7

About 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole

4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole (PubChem CID 19355626) has the molecular formula C26H20ClF5N2O2S and a molecular weight of 554.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole
PubChem CID19355626
Molecular FormulaC26H20ClF5N2O2S
Molecular Weight554.97 g/mol
Exact Mass554.09
IUPAC Name4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole
SMILESCS(=O)(=O)c1ccc(-c2nn(CCc3ccccc3)c(C(F)(F)C(F)(F)F)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H20ClF5N2O2S/c1-37(35,36)21-13-9-19(10-14-21)23-22(18-7-11-20(27)12-8-18)24(25(28,29)26(30,31)32)34(33-23)16-15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3
InChIKeyHQSVXGVYVWFRNH-UHFFFAOYSA-N
XLogP7.17
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.97
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole?
The IUPAC name of 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole (CID 19355626) is 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole?
The canonical SMILES for 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole is CS(=O)(=O)c1ccc(-c2nn(CCc3ccccc3)c(C(F)(F)C(F)(F)F)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole?
The InChIKey is HQSVXGVYVWFRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF5N2O2S/c1-37(35,36)21-13-9-19(10-14-21)23-22(18-7-11-20(27)12-8-18)24(25(28,29)26(30,31)32)34(33-23)16-15-17-5-3-2-4-6-17/h2-14H,15-16H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole?
4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole has a molecular weight of 554.97 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(4-methylsulfonylphenyl)-5-(1,1,2,2,2-pentafluoroethyl)-1-(2-phenylethyl)pyrazole is sourced from PubChem (CID 19355626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).