1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole

C26H25FN2O2S — CID 10049334

IUPAC1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole
SMILESCCn1nc(CCc2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H25FN2O2S/c1-3-29-26(21-10-14-22(27)15-11-21)25(20-12-16-23(17-13-20)32(2,30)31)24(28-29)18-9-19-7-5-4-6-8-19/h4-8,10-17H,3,9,18H2,1-2H3
InChIKeyXTFHSDKNHHMCPP-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.56
Rot. Bonds7

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

1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole (PubChem CID 10049334) has the molecular formula C26H25FN2O2S and a molecular weight of 448.56 g/mol. Its IUPAC name is 1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole
PubChem CID10049334
Molecular FormulaC26H25FN2O2S
Molecular Weight448.56 g/mol
Exact Mass448.16
IUPAC Name1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole
SMILESCCn1nc(CCc2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H25FN2O2S/c1-3-29-26(21-10-14-22(27)15-11-21)25(20-12-16-23(17-13-20)32(2,30)31)24(28-29)18-9-19-7-5-4-6-8-19/h4-8,10-17H,3,9,18H2,1-2H3
InChIKeyXTFHSDKNHHMCPP-UHFFFAOYSA-N
XLogP5.56
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole?
The IUPAC name of 1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole (CID 10049334) is 1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole.
What is the SMILES notation for 1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole?
The canonical SMILES for 1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole is CCn1nc(CCc2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c1-c1ccc(F)cc1.
What is the InChIKey of 1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole?
The InChIKey is XTFHSDKNHHMCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN2O2S/c1-3-29-26(21-10-14-22(27)15-11-21)25(20-12-16-23(17-13-20)32(2,30)31)24(28-29)18-9-19-7-5-4-6-8-19/h4-8,10-17H,3,9,18H2,1-2H3.
What are the key properties of 1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole?
1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole has a molecular weight of 448.56 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-3-(2-phenylethyl)pyrazole is sourced from PubChem (CID 10049334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).