ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

C74H83BN6O14S3 — CID 158355382

About ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane

ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (PubChem CID 158355382) has the molecular formula C74H83BN6O14S3 and a molecular weight of 1387.52 g/mol. Its IUPAC name is ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
• PubChem CID: 158355382
• Molecular Formula: C74H83BN6O14S3
• Molecular Weight: 1387.52 g/mol
• Exact Mass: 1386.52
• IUPAC Name: ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
• SMILES: C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(=O)O)n1.C=C(C)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(=O)OCC)n1.CCOC(=O)Cn1nc(C)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
• InChI: InChI=1S/C23H24N2O4S.C21H20N2O4S.C21H22N2O4S.C9H17BO2/c1-5-29-23(26)15-25-22(14-21(24-25)16(2)3)18-11-9-17(10-12-18)19-7-6-8-20(13-19)30(4,27)28;1-14(2)19-12-20(23(22-19)13-21(24)25)16-9-7-15(8-10-16)17-5-4-6-18(11-17)28(3,26)27;1-4-27-21(24)14-23-20(12-15(2)22-23)17-10-8-16(9-11-17)18-6-5-7-19(13-18)28(3,25)26;1-7(2)10-11-8(3,4)9(5,6)12-10/h6-14H,2,5,15H2,1,3-4H3;4-12H,1,13H2,2-3H3,(H,24,25);5-13H,4,14H2,1-3H3;1H2,2-6H3
• InChIKey: GSUREAUXLFZMNA-UHFFFAOYSA-N
• XLogP: 13.64
• TPSA: 264.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.52
LogP ≤ 5	13.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane (CID 158355382) is ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane.

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

The canonical SMILES for ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is C=C(C)B1OC(C)(C)C(C)(C)O1.C=C(C)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(=O)O)n1.C=C(C)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(=O)OCC)n1.CCOC(=O)Cn1nc(C)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.

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

The InChIKey is GSUREAUXLFZMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4S.C21H20N2O4S.C21H22N2O4S.C9H17BO2/c1-5-29-23(26)15-25-22(14-21(24-25)16(2)3)18-11-9-17(10-12-18)19-7-6-8-20(13-19)30(4,27)28;1-14(2)19-12-20(23(22-19)13-21(24)25)16-9-7-15(8-10-16)17-5-4-6-18(11-17)28(3,26)27;1-4-27-21(24)14-23-20(12-15(2)22-23)17-10-8-16(9-11-17)18-6-5-7-19(13-18)28(3,25)26;1-7(2)10-11-8(3,4)9(5,6)12-10/h6-14H,2,5,15H2,1,3-4H3;4-12H,1,13H2,2-3H3,(H,24,25);5-13H,4,14H2,1-3H3;1H2,2-6H3.

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

ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane has a molecular weight of 1387.52 g/mol, XLogP of 13.64, 20 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-methyl-5-[4-(3-methylsulfonylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane is sourced from PubChem (CID 158355382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).