ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid

C96H108N8O16S4 — CID 159049937

About ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid

ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid (PubChem CID 159049937) has the molecular formula C96H108N8O16S4 and a molecular weight of 1758.23 g/mol. Its IUPAC name is ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid.

Molecular Properties

• Compound Name: ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid
• PubChem CID: 159049937
• Molecular Formula: C96H108N8O16S4
• Molecular Weight: 1758.23 g/mol
• Exact Mass: 1756.68
• IUPAC Name: ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid
• SMILES: C=C(C)c1cc(-c2ccc(-c3ccc(CC)c(S(C)(=O)=O)c3)cc2)n(CC(=O)O)n1.C=C(C)c1cc(-c2ccc(-c3ccc(CC)c(S(C)(=O)=O)c3)cc2)n(CC(=O)OCC)n1.CCOC(=O)Cn1nc(C(C)C)cc1-c1ccc(-c2ccc(CC)c(S(C)(=O)=O)c2)cc1.CCc1ccc(-c2ccc(-c3cc(C(C)C)nn3CC(=O)O)cc2)cc1S(C)(=O)=O
• InChI: InChI=1S/C25H30N2O4S.C25H28N2O4S.C23H26N2O4S.C23H24N2O4S/c2*1-6-18-8-13-21(14-24(18)32(5,29)30)19-9-11-20(12-10-19)23-15-22(17(3)4)26-27(23)16-25(28)31-7-2;2*1-5-16-6-11-19(12-22(16)30(4,28)29)17-7-9-18(10-8-17)21-13-20(15(2)3)24-25(21)14-23(26)27/h8-15,17H,6-7,16H2,1-5H3;8-15H,3,6-7,16H2,1-2,4-5H3;6-13,15H,5,14H2,1-4H3,(H,26,27);6-13H,2,5,14H2,1,3-4H3,(H,26,27)
• InChIKey: JXDFOLXZEVVUAY-UHFFFAOYSA-N
• XLogP: 18.34
• TPSA: 335.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.23
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid?

The IUPAC name of ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid (CID 159049937) is ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid.

What is the SMILES notation for ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid?

The canonical SMILES for ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid is C=C(C)c1cc(-c2ccc(-c3ccc(CC)c(S(C)(=O)=O)c3)cc2)n(CC(=O)O)n1.C=C(C)c1cc(-c2ccc(-c3ccc(CC)c(S(C)(=O)=O)c3)cc2)n(CC(=O)OCC)n1.CCOC(=O)Cn1nc(C(C)C)cc1-c1ccc(-c2ccc(CC)c(S(C)(=O)=O)c2)cc1.CCc1ccc(-c2ccc(-c3cc(C(C)C)nn3CC(=O)O)cc2)cc1S(C)(=O)=O.

What is the InChIKey of ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid?

The InChIKey is JXDFOLXZEVVUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S.C25H28N2O4S.C23H26N2O4S.C23H24N2O4S/c2*1-6-18-8-13-21(14-24(18)32(5,29)30)19-9-11-20(12-10-19)23-15-22(17(3)4)26-27(23)16-25(28)31-7-2;2*1-5-16-6-11-19(12-22(16)30(4,28)29)17-7-9-18(10-8-17)21-13-20(15(2)3)24-25(21)14-23(26)27/h8-15,17H,6-7,16H2,1-5H3;8-15H,3,6-7,16H2,1-2,4-5H3;6-13,15H,5,14H2,1-4H3,(H,26,27);6-13H,2,5,14H2,1,3-4H3,(H,26,27).

What are the key properties of ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid?

ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid has a molecular weight of 1758.23 g/mol, XLogP of 18.34, 30 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid is sourced from PubChem (CID 159049937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).